#------------------------------------------------------------------------------ #$Date: 2025-08-21 22:26:11 +0100 (Thu, 21 Aug 2025) $ #$Revision: 301853 $ #$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100198.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_7100198 loop_ _publ_author_name 'Parthasarathi Dastidar' 'Amitava Das' 'D.Amilan Jose' 'D.Krishna Kumar' _publ_section_title ; First Snapshot of A Nonpolymeric Hydrogelator Interacting with its Gelling solvents ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/b506941f _journal_year 2005 _chemical_formula_sum 'C16.5 H19 N6 O3.5' _chemical_formula_weight 357.38 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 100.03(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 13.073(4) _cell_length_b 11.793(7) _cell_length_c 22.678(8) _cell_measurement_temperature 298(2) _cell_volume 3443(3) _diffrn_ambient_temperature 298(2) _exptl_crystal_density_diffrn 1.379 _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. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M 'C 2/c' _cod_original_formula_sum 'C16.50 H19 N6 O3.50' _cod_database_code 7100198 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.14087(16) 0.33608(18) 0.26383(10) 0.0612(6) Uani 1 1 d . . . C2 C 0.1234(2) 0.2288(2) 0.27717(12) 0.0590(7) Uani 1 1 d . . . H2 H 0.0876(17) 0.2165(19) 0.3119(11) 0.071 Uiso 1 1 d . . . C3 C 0.15654(19) 0.1406(2) 0.24635(12) 0.0610(7) Uani 1 1 d . . . H3 H 0.1426 0.0665 0.2565 0.073 Uiso 1 1 calc R . . C4 C 0.21027(18) 0.16044(19) 0.20042(11) 0.0555(7) Uani 1 1 d . . . H4 H 0.2333 0.1005 0.1795 0.067 Uiso 1 1 calc R . . C5 C 0.22930(17) 0.27068(18) 0.18600(10) 0.0461(6) Uani 1 1 d . . . C6 C 0.1921(2) 0.3546(2) 0.21938(12) 0.0570(7) Uani 1 1 d . . . H6 H 0.2066(17) 0.429(2) 0.2080(10) 0.068 Uiso 1 1 d . . . N7 N 0.28251(16) 0.30471(16) 0.14057(9) 0.0533(6) Uani 1 1 d . . . C8 C 0.31431(17) 0.23846(18) 0.09779(10) 0.0446(6) Uani 1 1 d . . . O9 O 0.30688(13) 0.13576(12) 0.09657(7) 0.0564(5) Uani 1 1 d . . . N10 N 0.35472(15) 0.29944(16) 0.05666(9) 0.0502(5) Uani 1 1 d . . . C11 C 0.40395(17) 0.25813(17) 0.01136(10) 0.0448(6) Uani 1 1 d . . . C12 C 0.40715(18) 0.14670(18) -0.00633(11) 0.0538(7) Uani 1 1 d . . . H12 H 0.3742 0.0904 0.0122 0.065 Uiso 1 1 calc R . . C13 C 0.4598(2) 0.1203(2) -0.05167(11) 0.0616(7) Uani 1 1 d . . . H13 H 0.4635 0.0454 -0.0639 0.074 Uiso 1 1 calc R . . C14 C 0.5070(2) 0.2035(2) -0.07894(12) 0.0653(7) Uani 1 1 d . . . H14 H 0.5426 0.1835 -0.1095 0.078 Uiso 1 1 calc R . . N15 N 0.50405(16) 0.31210(17) -0.06367(10) 0.0631(6) Uani 1 1 d . . . C16 C 0.45325(18) 0.33700(19) -0.01965(12) 0.0551(7) Uani 1 1 d . . . H16 H 0.4503 0.4128 -0.0087 0.066 Uiso 1 1 calc R . . N17 N 0.68539(16) 0.20032(17) 0.08848(10) 0.0612(6) Uani 1 1 d . . . C18 C 0.6987(2) 0.3081(2) 0.07391(13) 0.0616(7) Uani 1 1 d . . . H18 H 0.738(2) 0.3197(19) 0.0419(12) 0.074 Uiso 1 1 d . . . C19 C 0.65795(19) 0.3960(2) 0.10136(11) 0.0592(7) Uani 1 1 d . . . H19 H 0.6685 0.4701 0.0898 0.071 Uiso 1 1 calc R . . C20 C 0.60125(19) 0.37571(18) 0.14607(11) 0.0549(7) Uani 1 1 d . . . H20 H 0.5725 0.4353 0.1645 0.066 Uiso 1 1 calc R . . C21 C 0.58796(17) 0.26495(17) 0.16291(11) 0.0444(6) Uani 1 1 d . . . C22 C 0.63169(19) 0.1815(2) 0.13181(12) 0.0548(7) Uani 1 1 d . . . H22 H 0.6188(17) 0.1034(19) 0.1417(10) 0.066 Uiso 1 1 d . . . N23 N 0.53627(15) 0.22889(15) 0.20831(9) 0.0512(5) Uani 1 1 d . . . C24 C 0.5000 0.2930(3) 0.2500 0.0466(8) Uani 1 2 d S . . O25 O 0.5000 0.39639(17) 0.2500 0.0669(7) Uani 1 2 d S . . O2A O 0.04502(15) 0.50809(15) 0.32220(9) 0.0652(6) Uani 1 1 d . . . O1A O 0.83940(17) 0.03156(14) 0.08743(10) 0.0760(6) Uani 1 1 d . . . H1A H 0.784(2) 0.088(3) 0.0795(15) 0.132(13) Uiso 1 1 d . . . H1B H 0.896(2) 0.076(3) 0.0867(14) 0.117(13) Uiso 1 1 d . . . H2A H 0.091(2) 0.535(3) 0.3493(14) 0.097(13) Uiso 1 1 d . . . H2B H 0.071(2) 0.444(3) 0.2994(14) 0.117(11) Uiso 1 1 d . . . H7 H 0.2944(18) 0.376(2) 0.1371(11) 0.070(8) Uiso 1 1 d . . . H10 H 0.3540(18) 0.369(2) 0.0593(11) 0.067(9) Uiso 1 1 d . . . H23 H 0.5230(16) 0.1518(18) 0.2072(9) 0.055(7) Uiso 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 0.0644(14) 0.0617(14) 0.0602(14) -0.0122(11) 0.0185(12) 0.0114(11) C2 0.0597(18) 0.0668(18) 0.0529(17) -0.0047(14) 0.0170(14) 0.0068(14) C3 0.0709(18) 0.0504(15) 0.0672(18) -0.0013(13) 0.0274(15) 0.0023(13) C4 0.0680(17) 0.0428(14) 0.0608(17) -0.0050(11) 0.0260(14) 0.0009(12) C5 0.0464(14) 0.0437(13) 0.0479(15) -0.0038(11) 0.0074(12) 0.0026(11) C6 0.0622(17) 0.0417(14) 0.0668(18) -0.0069(13) 0.0104(15) 0.0057(12) N7 0.0652(14) 0.0348(12) 0.0635(14) -0.0016(10) 0.0212(11) 0.0004(10) C8 0.0460(14) 0.0365(14) 0.0519(15) 0.0034(12) 0.0106(12) 0.0015(11) O9 0.0807(12) 0.0347(9) 0.0580(11) 0.0008(7) 0.0240(9) -0.0020(8) N10 0.0568(13) 0.0331(12) 0.0652(14) 0.0033(10) 0.0229(11) -0.0002(10) C11 0.0406(14) 0.0401(13) 0.0524(15) 0.0042(11) 0.0049(12) -0.0003(10) C12 0.0622(16) 0.0415(14) 0.0619(17) 0.0040(11) 0.0225(14) -0.0004(11) C13 0.0799(19) 0.0497(14) 0.0591(17) -0.0030(13) 0.0231(15) 0.0019(13) C14 0.073(2) 0.0699(18) 0.0567(17) 0.0033(14) 0.0229(15) 0.0033(15) N15 0.0677(15) 0.0607(14) 0.0658(15) 0.0062(11) 0.0247(12) -0.0074(11) C16 0.0564(16) 0.0455(14) 0.0643(17) 0.0048(12) 0.0130(14) -0.0046(12) N17 0.0646(14) 0.0561(14) 0.0668(15) 0.0019(11) 0.0229(12) 0.0044(11) C18 0.0630(18) 0.0639(18) 0.0600(17) 0.0042(14) 0.0162(14) -0.0006(14) C19 0.0723(18) 0.0474(14) 0.0576(17) 0.0070(12) 0.0105(15) -0.0082(13) C20 0.0652(17) 0.0415(13) 0.0580(16) -0.0016(12) 0.0113(14) -0.0007(12) C21 0.0432(15) 0.0368(12) 0.0526(15) -0.0013(11) 0.0069(12) -0.0019(10) C22 0.0538(16) 0.0434(14) 0.0693(18) 0.0012(13) 0.0167(14) 0.0013(12) N23 0.0581(14) 0.0327(11) 0.0668(15) -0.0025(10) 0.0225(11) -0.0025(9) C24 0.045(2) 0.0356(19) 0.059(2) 0.000 0.0085(18) 0.000 O25 0.094(2) 0.0332(13) 0.0816(18) 0.000 0.0383(15) 0.000 O2A 0.0773(14) 0.0450(10) 0.0749(14) -0.0100(10) 0.0171(12) 0.0071(10) O1A 0.0824(14) 0.0368(10) 0.1203(18) 0.0003(10) 0.0493(14) 0.0013(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C6 1.322(3) . ? N1 C2 1.330(3) . ? C2 N1 1.330(3) 1 ? C2 C3 1.365(3) . ? C2 H2 0.99(2) . ? C3 C4 1.374(3) . ? C3 H3 0.9300 . ? C4 C5 1.374(3) . ? C4 H4 0.9300 . ? C5 C6 1.385(3) . ? C5 N7 1.399(3) . ? C6 N1 1.322(3) 1 ? C6 H6 0.94(2) . ? N7 C8 1.366(3) . ? N7 H7 0.86(2) . ? C8 O9 1.215(2) . ? C8 N10 1.356(3) . ? N10 C11 1.392(3) . ? N10 H10 0.82(2) . ? C11 C12 1.377(3) . ? C11 C16 1.390(3) . ? C12 C13 1.369(3) . ? C12 H12 0.9300 . ? C13 C14 1.363(3) . ? C13 H13 0.9300 . ? C14 N15 1.329(3) . ? C14 H14 0.9300 . ? N15 C16 1.325(3) . ? C16 H16 0.9300 . ? N17 C22 1.322(3) . ? N17 C18 1.333(3) . ? C18 N17 1.333(3) 1 ? C18 C19 1.364(3) . ? C18 H18 0.97(3) . ? C19 C20 1.377(3) . ? C19 H19 0.9300 . ? C20 C21 1.380(3) . ? C20 H20 0.9300 . ? C21 C22 1.391(3) . ? C21 N23 1.393(3) . ? C22 N17 1.322(3) 1 ? C22 H22 0.97(2) . ? N23 C24 1.359(2) . ? N23 H23 0.93(2) . ? C24 O25 1.220(3) . ? C24 N23 1.359(2) 2_655 ? O2A H2A 0.84(3) . ? O2A H2B 1.01(3) . ? O1A H1A 0.99(3) . ? O1A H1B 0.91(3) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 86084638