#------------------------------------------------------------------------------ #$Date: 2025-08-23 00:36:08 +0100 (Sat, 23 Aug 2025) $ #$Revision: 301880 $ #$URL: svn://www.crystallography.net/cod/cif/8/00/00/8000012.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8000012 loop_ _publ_author_name 'Yue-Zhi Cui' 'Qi Fang' 'Gang Xue' 'Gui-Bao Xu' 'Lei Yin' 'Wen-Tao Yu' _publ_section_title ; Cooperative Enhancement of Two-photon Absorption of Multibranched Compounds with Vinylenes Attaching to the s-Triazine Core ; _journal_issue 5 _journal_name_full 'Chemistry Letters' _journal_page_first 644 _journal_paper_doi 10.1246/cl.2005.644 _journal_volume 34 _journal_year 2005 _chemical_formula_moiety 'C30 H35 N5' _chemical_formula_sum 'C30 H35 N5' _chemical_formula_weight 465.63 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 97.508(9) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 15.3630(16) _cell_length_b 9.2689(11) _cell_length_c 18.785(3) _cell_measurement_reflns_used 38 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 12.226 _cell_measurement_theta_min 4.777 _cell_volume 2652.0(5) _computing_cell_refinement 'Bruker xscan(Bruker,1996)' _computing_data_collection 'Bruker xscan(Bruker,1996)' _computing_data_reduction 'Bruker xscan(Bruker,1996)' _computing_molecular_graphics 'Bruker SHELXtl(Bruker,1997)' _computing_structure_refinement 'Bruker SHELXtl(Bruker,1997)' _computing_structure_solution 'Bruker SHELXtl(Bruker,1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0287 _diffrn_reflns_av_sigmaI/netI 0.1012 _diffrn_reflns_limit_h_max 1 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 5911 _diffrn_reflns_theta_full 24.99 _diffrn_reflns_theta_max 24.99 _diffrn_reflns_theta_min 2.19 _diffrn_standards_decay_% 1 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.070 _exptl_absorpt_correction_T_max 0.27821 _exptl_absorpt_correction_T_min 0.26182 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details 'Bruker xscan(Bruker,1996)' _exptl_crystal_colour Orange _exptl_crystal_density_diffrn 1.166 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 1000 _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.22 _refine_diff_density_max 0.244 _refine_diff_density_min -0.214 _refine_diff_density_rms 0.046 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 316 _refine_ls_number_reflns 4651 _refine_ls_number_restraints 26 _refine_ls_restrained_S_all 1.067 _refine_ls_R_factor_all 0.3181 _refine_ls_R_factor_gt 0.1025 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2274 _refine_ls_wR_factor_ref 0.3128 _reflns_number_gt 1028 _reflns_number_total 4651 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Psi-scan' changed to 'psi-scan' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M P2(1)/c _cod_database_code 8000012 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags N1 N -0.0263(5) 0.2093(8) -0.4226(4) 0.138(3) Uani 1 1 d . N2 N 0.2523(5) 0.0905(9) 0.0174(6) 0.130(3) Uani 1 1 d . N3 N 0.2908(6) 0.3214(10) -0.0229(4) 0.121(2) Uani 1 1 d . N4 N 0.3597(5) 0.2320(11) 0.0903(4) 0.123(2) Uani 1 1 d . N5 N 0.6313(5) 1.0267(10) 0.1732(4) 0.139(2) Uani 1 1 d . C21 C 0.4947(5) 0.7504(13) 0.0718(4) 0.123(3) Uani 1 1 d . H21A H 0.4642 0.7386 0.0261 0.148 Uiso 1 1 calc R C22 C 0.5397(6) 0.8783(11) 0.0888(4) 0.120(3) Uani 1 1 d . H22A H 0.5378 0.9517 0.0549 0.143 Uiso 1 1 calc R C23 C 0.5873(5) 0.8974(11) 0.1560(5) 0.106(2) Uani 1 1 d . C24 C 0.5867(5) 0.7886(12) 0.2052(4) 0.113(3) Uani 1 1 d . H24A H 0.6168 0.8003 0.2511 0.136 Uiso 1 1 calc R C25 C 0.5425(6) 0.6628(10) 0.1876(4) 0.117(3) Uani 1 1 d . H25A H 0.5452 0.5899 0.2218 0.140 Uiso 1 1 calc R C26 C 0.6935(6) 1.0374(10) 0.2392(5) 0.164(3) Uani 1 1 d . H26A H 0.7250 0.9471 0.2477 0.197 Uiso 1 1 calc R H26B H 0.6619 1.0558 0.2797 0.197 Uiso 1 1 calc R C27 C 0.7574(9) 1.1578(16) 0.2322(7) 0.240(6) Uani 1 1 d DU H27A H 0.7885 1.1767 0.2797 0.289 Uiso 1 1 calc R H27B H 0.8004 1.1228 0.2029 0.289 Uiso 1 1 calc R C28 C 0.7244(9) 1.2948(12) 0.2023(6) 0.185(4) Uani 1 1 d D H28A H 0.6967 1.3465 0.2382 0.222 Uiso 1 1 calc R H28B H 0.7734 1.3525 0.1908 0.222 Uiso 1 1 calc R C29 C 0.6613(8) 1.2772(13) 0.1378(7) 0.198(4) Uani 1 1 d D H29A H 0.6260 1.3641 0.1307 0.237 Uiso 1 1 calc R H29B H 0.6931 1.2668 0.0968 0.237 Uiso 1 1 calc R C30 C 0.6043(8) 1.1569(15) 0.1399(5) 0.212(5) Uani 1 1 d D H30A H 0.5545 1.1903 0.1623 0.254 Uiso 1 1 calc R H30B H 0.5821 1.1341 0.0905 0.254 Uiso 1 1 calc R C1 C -0.1030(7) 0.1275(12) -0.4314(5) 0.188(4) Uani 1 1 d D H1A H -0.1409 0.1641 -0.3981 0.226 Uiso 1 1 calc R H1B H -0.0875 0.0294 -0.4169 0.226 Uiso 1 1 calc R C2 C -0.1542(7) 0.1212(14) -0.5016(7) 0.234(5) Uani 1 1 d DU H2A H -0.1567 0.0205 -0.5156 0.281 Uiso 1 1 calc R H2B H -0.2135 0.1490 -0.4952 0.281 Uiso 1 1 calc R C3 C -0.1328(7) 0.1987(14) -0.5608(6) 0.197(5) Uani 1 1 d D H3A H -0.1812 0.2632 -0.5765 0.236 Uiso 1 1 calc R H3B H -0.1284 0.1308 -0.5994 0.236 Uiso 1 1 calc R C4 C -0.0549(9) 0.2814(13) -0.5511(6) 0.233(6) Uani 1 1 d D H4A H -0.0703 0.3800 -0.5647 0.280 Uiso 1 1 calc R H4B H -0.0169 0.2460 -0.5846 0.280 Uiso 1 1 calc R C5 C -0.0042(6) 0.2849(11) -0.4806(6) 0.177(4) Uani 1 1 d U H5A H 0.0548 0.2551 -0.4869 0.213 Uiso 1 1 calc R H5B H -0.0003 0.3855 -0.4662 0.213 Uiso 1 1 calc R C6 C 0.0220(6) 0.2146(11) -0.3553(5) 0.115(3) Uani 1 1 d . C7 C 0.0858(7) 0.3184(10) -0.3428(6) 0.138(3) Uani 1 1 d . H7A H 0.0961 0.3813 -0.3794 0.166 Uiso 1 1 calc R C8 C 0.1336(6) 0.3292(10) -0.2774(8) 0.150(3) Uani 1 1 d . H8A H 0.1761 0.4010 -0.2696 0.179 Uiso 1 1 calc R C9 C 0.1217(7) 0.2379(14) -0.2218(6) 0.127(3) Uani 1 1 d D C10 C 0.0573(7) 0.1337(10) -0.2363(5) 0.124(3) Uani 1 1 d . H10A H 0.0465 0.0699 -0.2003 0.149 Uiso 1 1 calc R C11 C 0.0101(5) 0.1232(10) -0.3017(6) 0.127(3) Uani 1 1 d . H11A H -0.0319 0.0508 -0.3101 0.153 Uiso 1 1 calc R C12 C 0.1809(6) 0.2610(9) -0.1506(6) 0.134(3) Uani 1 1 d D H12A H 0.2167 0.3423 -0.1458 0.161 Uiso 1 1 calc R C13 C 0.1837(6) 0.1732(9) -0.0969(6) 0.131(3) Uani 1 1 d D H13A H 0.1459 0.0945 -0.0997 0.157 Uiso 1 1 calc R C14 C 0.2484(6) 0.1973(16) -0.0290(6) 0.127(3) Uani 1 1 d D C15 C 0.3109(7) 0.1127(13) 0.0766(5) 0.116(3) Uani 1 1 d . C16 C 0.3464(6) 0.3348(13) 0.0386(7) 0.120(3) Uani 1 1 d . C17 C 0.3184(5) -0.0094(9) 0.1283(4) 0.147(3) Uani 1 1 d . H17A H 0.2792 -0.0853 0.1101 0.220 Uiso 1 1 calc R H17B H 0.3033 0.0231 0.1736 0.220 Uiso 1 1 calc R H17C H 0.3776 -0.0450 0.1346 0.220 Uiso 1 1 calc R C18 C 0.3957(7) 0.4746(13) 0.0491(5) 0.136(3) Uani 1 1 d . H18A H 0.3891 0.5433 0.0127 0.163 Uiso 1 1 calc R C19 C 0.4453(6) 0.5006(12) 0.1056(5) 0.123(3) Uani 1 1 d . H19A H 0.4524 0.4287 0.1403 0.148 Uiso 1 1 calc R C20 C 0.4943(5) 0.6391(12) 0.1218(5) 0.108(3) Uani 1 1 d . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.114(6) 0.173(7) 0.128(6) 0.047(5) 0.014(5) -0.039(5) N2 0.125(6) 0.139(7) 0.128(6) 0.000(6) 0.029(6) -0.012(6) N3 0.109(5) 0.143(7) 0.113(6) -0.005(5) 0.019(5) 0.005(5) N4 0.112(6) 0.146(7) 0.114(6) -0.012(6) 0.026(4) -0.017(6) N5 0.147(6) 0.103(6) 0.154(7) -0.003(6) -0.027(5) 0.013(6) C21 0.116(7) 0.165(9) 0.085(6) -0.018(7) 0.005(5) 0.000(7) C22 0.129(7) 0.148(9) 0.078(6) 0.013(6) -0.001(5) -0.003(6) C23 0.112(6) 0.097(7) 0.111(7) 0.000(7) 0.020(6) 0.002(6) C24 0.119(7) 0.117(7) 0.099(6) -0.006(7) 0.000(5) 0.004(6) C25 0.135(7) 0.118(8) 0.096(6) 0.008(6) 0.010(5) 0.010(6) C26 0.141(7) 0.178(10) 0.171(8) 0.039(7) 0.007(7) -0.033(8) C27 0.238(9) 0.215(9) 0.247(9) -0.009(8) -0.050(8) -0.022(9) C28 0.236(13) 0.168(11) 0.154(9) -0.025(8) 0.033(8) -0.056(10) C29 0.202(12) 0.132(10) 0.246(13) -0.012(10) -0.015(10) -0.021(9) C30 0.256(14) 0.153(10) 0.205(10) 0.064(9) -0.051(9) -0.060(12) C1 0.121(7) 0.299(13) 0.138(8) -0.008(8) -0.005(6) -0.030(9) C2 0.206(9) 0.286(10) 0.204(8) 0.036(8) 0.003(8) -0.069(8) C3 0.153(9) 0.264(14) 0.159(9) 0.018(10) -0.033(8) -0.013(10) C4 0.245(13) 0.290(14) 0.140(9) 0.061(9) -0.062(9) -0.078(12) C5 0.191(8) 0.187(7) 0.149(6) 0.006(6) 0.008(7) -0.055(7) C6 0.105(7) 0.141(8) 0.095(7) -0.005(7) -0.007(6) -0.013(6) C7 0.148(8) 0.140(8) 0.120(8) 0.015(6) -0.010(6) -0.029(7) C8 0.148(9) 0.135(9) 0.163(9) -0.006(8) 0.012(8) -0.034(7) C9 0.115(8) 0.150(10) 0.114(8) -0.023(7) 0.005(7) 0.016(7) C10 0.128(7) 0.140(8) 0.106(7) 0.007(6) 0.020(6) -0.010(7) C11 0.123(7) 0.160(8) 0.100(6) 0.020(7) 0.015(6) -0.027(6) C12 0.147(8) 0.114(7) 0.152(8) 0.005(7) 0.055(7) 0.016(7) C13 0.124(7) 0.119(7) 0.158(8) 0.013(7) 0.046(7) -0.007(6) C14 0.094(7) 0.154(11) 0.137(10) -0.052(9) 0.028(7) -0.016(8) C15 0.092(6) 0.154(10) 0.104(7) -0.017(7) 0.019(6) 0.005(7) C16 0.099(7) 0.138(10) 0.128(8) -0.035(8) 0.028(7) 0.002(7) C17 0.143(7) 0.159(8) 0.137(6) 0.041(6) 0.016(5) -0.005(6) C18 0.122(7) 0.158(10) 0.131(8) -0.012(7) 0.026(6) 0.028(7) C19 0.102(6) 0.163(10) 0.101(6) -0.008(7) 0.004(5) 0.019(7) C20 0.101(6) 0.137(8) 0.088(6) -0.002(7) 0.018(6) 0.013(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C5 N1 C6 123.3(9) C5 N1 C1 118.5(9) C6 N1 C1 118.2(9) C14 N2 C15 113.4(9) C14 N3 C16 113.8(9) C15 N4 C16 114.4(9) C23 N5 C30 122.2(9) C23 N5 C26 119.8(9) C30 N5 C26 116.2(8) C22 C21 C20 121.6(8) C22 C21 H21A 119.2 C20 C21 H21A 119.2 C23 C22 C21 120.4(8) C23 C22 H22A 119.8 C21 C22 H22A 119.8 C24 C23 C22 118.2(9) C24 C23 N5 121.5(9) C22 C23 N5 120.2(10) C25 C24 C23 120.7(8) C25 C24 H24A 119.6 C23 C24 H24A 119.6 C24 C25 C20 123.1(9) C24 C25 H25A 118.4 C20 C25 H25A 118.4 N5 C26 C27 109.7(8) N5 C26 H26A 109.7 C27 C26 H26A 109.7 N5 C26 H26B 109.7 C27 C26 H26B 109.7 H26A C26 H26B 108.2 C28 C27 C26 118.9(10) C28 C27 H27A 107.6 C26 C27 H27A 107.6 C28 C27 H27B 107.6 C26 C27 H27B 107.6 H27A C27 H27B 107.0 C29 C28 C27 112.6(10) C29 C28 H28A 109.1 C27 C28 H28A 109.1 C29 C28 H28B 109.1 C27 C28 H28B 109.1 H28A C28 H28B 107.8 C30 C29 C28 114.2(10) C30 C29 H29A 108.7 C28 C29 H29A 108.7 C30 C29 H29B 108.7 C28 C29 H29B 108.7 H29A C29 H29B 107.6 N5 C30 C29 122.9(10) N5 C30 H30A 106.6 C29 C30 H30A 106.6 N5 C30 H30B 106.6 C29 C30 H30B 106.6 H30A C30 H30B 106.6 N1 C1 C2 118.7(9) N1 C1 H1A 107.6 C2 C1 H1A 107.6 N1 C1 H1B 107.6 C2 C1 H1B 107.6 H1A C1 H1B 107.1 C3 C2 C1 123.3(10) C3 C2 H2A 106.5 C1 C2 H2A 106.5 C3 C2 H2B 106.5 C1 C2 H2B 106.5 H2A C2 H2B 106.5 C2 C3 C4 117.4(11) C2 C3 H3A 108.0 C4 C3 H3A 108.0 C2 C3 H3B 108.0 C4 C3 H3B 108.0 H3A C3 H3B 107.2 C3 C4 C5 118.4(10) C3 C4 H4A 107.7 C5 C4 H4A 107.7 C3 C4 H4B 107.7 C5 C4 H4B 107.7 H4A C4 H4B 107.1 N1 C5 C4 123.7(9) N1 C5 H5A 106.4 C4 C5 H5A 106.4 N1 C5 H5B 106.4 C4 C5 H5B 106.4 H5A C5 H5B 106.5 C11 C6 C7 118.5(8) C11 C6 N1 123.6(11) C7 C6 N1 117.9(11) C8 C7 C6 120.0(9) C8 C7 H7A 120.0 C6 C7 H7A 120.0 C7 C8 C9 122.3(10) C7 C8 H8A 118.8 C9 C8 H8A 118.8 C8 C9 C10 116.3(9) C8 C9 C12 117.0(12) C10 C9 C12 126.6(12) C11 C10 C9 121.0(9) C11 C10 H10A 119.5 C9 C10 H10A 119.5 C6 C11 C10 121.9(9) C6 C11 H11A 119.1 C10 C11 H11A 119.1 C13 C12 C9 123.3(10) C13 C12 H12A 118.3 C9 C12 H12A 118.3 C12 C13 C14 120.8(10) C12 C13 H13A 119.6 C14 C13 H13A 119.6 N2 C14 N3 128.3(10) N2 C14 C13 114.3(12) N3 C14 C13 117.3(13) N4 C15 N2 125.4(9) N4 C15 C17 120.6(11) N2 C15 C17 114.0(12) N3 C16 N4 124.6(10) N3 C16 C18 116.4(13) N4 C16 C18 119.0(11) C15 C17 H17A 109.5 C15 C17 H17B 109.5 H17A C17 H17B 109.5 C15 C17 H17C 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 C19 C18 C16 121.4(11) C19 C18 H18A 119.3 C16 C18 H18A 119.3 C18 C19 C20 125.0(10) C18 C19 H19A 117.5 C20 C19 H19A 117.5 C25 C20 C21 115.9(9) C25 C20 C19 121.2(10) C21 C20 C19 122.9(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C5 1.374(9) N1 C6 1.381(8) N1 C1 1.393(9) N2 C14 1.315(11) N2 C15 1.353(9) N3 C14 1.319(10) N3 C16 1.350(9) N4 C15 1.341(10) N4 C16 1.358(10) N5 C23 1.394(9) N5 C30 1.396(10) N5 C26 1.467(9) C21 C22 1.388(9) C21 C20 1.395(9) C21 H21A 0.9300 C22 C23 1.384(8) C22 H22A 0.9300 C23 C24 1.369(9) C24 C25 1.368(9) C24 H24A 0.9300 C25 C20 1.374(9) C25 H25A 0.9300 C26 C27 1.503(12) C26 H26A 0.9700 C26 H26B 0.9700 C27 C28 1.452(10) C27 H27A 0.9700 C27 H27B 0.9700 C28 C29 1.460(11) C28 H28A 0.9700 C28 H28B 0.9700 C29 C30 1.421(10) C29 H29A 0.9700 C29 H29B 0.9700 C30 H30A 0.9700 C30 H30B 0.9700 C1 C2 1.445(9) C1 H1A 0.9700 C1 H1B 0.9700 C2 C3 1.398(10) C2 H2A 0.9700 C2 H2B 0.9700 C3 C4 1.412(10) C3 H3A 0.9700 C3 H3B 0.9700 C4 C5 1.447(10) C4 H4A 0.9700 C4 H4B 0.9700 C5 H5A 0.9700 C5 H5B 0.9700 C6 C11 1.346(9) C6 C7 1.372(9) C7 C8 1.351(10) C7 H7A 0.9300 C8 C9 1.374(10) C8 H8A 0.9300 C9 C10 1.384(10) C9 C12 1.530(10) C10 C11 1.346(8) C10 H10A 0.9300 C11 H11A 0.9300 C12 C13 1.292(7) C12 H12A 0.9300 C13 C14 1.529(10) C13 H13A 0.9300 C15 C17 1.486(9) C16 C18 1.501(11) C17 H17A 0.9600 C17 H17B 0.9600 C17 H17C 0.9600 C18 C19 1.245(8) C18 H18A 0.9300 C19 C20 1.499(10) C19 H19A 0.9300 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21184034 2 PubChem 102511526