#------------------------------------------------------------------------------ #$Date: 2008-03-17 13:01:28 +0000 (Mon, 17 Mar 2008) $ #$Revision: 287 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003744.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_2003744 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1583 _journal_page_last 1585 _publ_section_title ; 5-Imino-1,4,4-triphenylimidazolidin-2-one: An Imidazolidin with an Exocyclic Imino Group ; _chemical_formula_sum 'C21 H17 N3 O' _chemical_formula_weight 327.38 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _symmetry_space_group_name_H-M 'P c a 21' _cell_length_a 12.759(1) _cell_length_b 10.027(1) _cell_length_c 14.000(1) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1791.1(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.214 _exptl_crystal_density_meas 'not determined' _exptl_crystal_density_method ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 43.5 _cell_measurement_theta_max 48.5 _exptl_absorpt_coefficient_mu 0.608 _cell_measurement_temperature 293(1) _exptl_crystal_description 'transparent blocks' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.4 _exptl_crystal_colour colorless _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD4 diffractometer' _diffrn_measurement_method '2\q/\w scans' _exptl_absorpt_correction_type 'not applied' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 1950 _reflns_number_total 1923 _reflns_number_observed 1913 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0174 _diffrn_reflns_theta_max 76.5 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 2 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0328 _refine_ls_wR_factor_obs 0.0919 _refine_ls_wR_factor_all 0.0924 _refine_ls_goodness_of_fit_obs 1.031 _refine_ls_goodness_of_fit_all 1.033 _refine_ls_number_reflns 1923 _refine_ls_number_parameters 250 _refine_ls_hydrogen_treatment ;refall for H3 and H51, SHELXL93 riding model for all other H atoms ; _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.1610P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/esd_max -0.177 _refine_diff_density_max 0.207 _refine_diff_density_min -0.157 _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_extinction_coef 0.0342(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0181 0.0091 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.0000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0311 0.0180 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.0322 _refine_ls_abs_structure_details 'Flack (1983), \c = 0.1(3)' _refine_ls_abs_structure_Flack 0.05(32) _computing_structure_refinement ;SHELXTL-Plus (Sheldrick, 1992); PLATON92 (Spek, 1992); ORTEPII (Johnson, 1976) ; _computing_publication_material 'CIF2TEX (Kopf, 1992a); FCF2FOC (Kopf, 1992b)' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N1 1 0.1306(1) 0.6395(1) 0.2438(1) 0.0409(3) C111 1 0.1952(1) 0.7554(1) 0.2387(2) 0.0460(4) C112 1 0.1900(2) 0.8491(2) 0.3105(2) 0.0623(6) H112 1 0.1452(2) 0.8373(2) 0.3622(2) 0.087(9) C113 1 0.2532(2) 0.9620(2) 0.3040(3) 0.0848(9) H113 1 0.2504(2) 1.0260(2) 0.3520(3) 0.118(12) C114 1 0.3191(2) 0.9800(2) 0.2287(3) 0.0914(12) H114 1 0.3606(2) 1.0561(2) 0.2252(3) 0.103(11) C115 1 0.3239(2) 0.8865(3) 0.1584(3) 0.0827(9) H115 1 0.3700(2) 0.8984(3) 0.1076(3) 0.126(14) C116 1 0.2610(2) 0.7733(2) 0.1615(2) 0.0589(5) H116 1 0.2633(2) 0.7108(2) 0.1125(2) 0.082(8) C2 1 0.0200(1) 0.6453(1) 0.2452(1) 0.0365(3) O21 1 -0.0308(1) 0.7472(1) 0.2476(1) 0.0468(3) N3 1 -0.0145(1) 0.5194(1) 0.2443(1) 0.0407(3) H3 1 -0.079(2) 0.501(2) 0.248(2) 0.049(5) C4 1 0.0685(1) 0.4201(1) 0.2466(1) 0.0351(3) C411 1 0.0659(1) 0.3296(2) 0.1587(1) 0.0387(4) C412 1 0.0346(2) 0.3818(2) 0.0720(2) 0.0680(6) H412 1 0.0111(2) 0.4695(2) 0.0685(2) 0.084(9) C413 1 0.0379(3) 0.3044(3) -0.0097(2) 0.0903(9) H413 1 0.0162(3) 0.3403(3) -0.0677(2) 0.155(19) C414 1 0.0725(2) 0.1763(3) -0.0061(2) 0.0780(8) H414 1 0.0751(2) 0.1251(3) -0.0614(2) 0.099(11) C415 1 0.1034(2) 0.1230(2) 0.0791(2) 0.0697(6) H415 1 0.1264(2) 0.0351(2) 0.0819(2) 0.074(8) C416 1 0.1008(2) 0.2000(2) 0.1618(2) 0.0522(4) H416 1 0.1228(2) 0.1635(2) 0.2195(2) 0.075(8) C421 1 0.0634(1) 0.3444(2) 0.3418(1) 0.0411(4) C422 1 0.1415(2) 0.3448(2) 0.4098(2) 0.0652(6) H422 1 0.2037(2) 0.3903(2) 0.3983(2) 0.081(8) C423 1 0.1274(3) 0.2768(3) 0.4960(2) 0.0838(8) H423 1 0.1809(3) 0.2770(3) 0.5412(2) 0.121(13) C424 1 0.0368(3) 0.2105(3) 0.5151(2) 0.0799(8) H424 1 0.0285(3) 0.1653(3) 0.5726(2) 0.093(9) C425 1 -0.0417(3) 0.2112(3) 0.4489(2) 0.0820(8) H425 1 -0.1045(3) 0.1678(3) 0.4620(2) 0.130(14) C426 1 -0.0287(2) 0.2759(2) 0.3625(2) 0.0642(6) H426 1 -0.0824(2) 0.2737(2) 0.3175(2) 0.096(10) C5 1 0.1656(1) 0.5097(1) 0.2398(2) 0.0388(3) N51 1 0.2607(1) 0.4755(1) 0.2320(2) 0.0555(5) H51 1 0.266(2) 0.384(2) 0.229(2) 0.054(6) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 N1 0.0305(6) -0.0006(4) -0.0006(7) 0.0334(6) -0.0010(6) 0.0588(7) C111 0.0367(7) -0.0032(6) -0.0074(8) 0.0350(7) 0.0032(8) 0.0663(11) C112 0.0606(12) -0.0023(8) -0.0118(11) 0.0422(9) -0.0089(10) 0.0842(15) C113 0.076(2) -0.0053(11) -0.038(2) 0.0406(9) -0.0097(14) 0.138(3) C114 0.0608(14) -0.0200(10) -0.032(2) 0.0461(11) 0.029(2) 0.167(4) C115 0.0511(12) -0.0139(10) -0.0034(14) 0.0685(14) 0.042(2) 0.128(2) C116 0.0435(9) -0.0060(8) -0.0004(9) 0.0543(10) 0.0151(10) 0.0789(14) C2 0.0313(7) 0.0039(5) -0.0003(7) 0.0395(7) 0.0012(7) 0.0388(7) O21 0.0442(6) 0.0128(4) 0.0006(6) 0.0401(5) 0.0003(6) 0.0561(7) N3 0.0231(6) 0.0016(4) -0.0017(6) 0.0377(6) 0.0008(7) 0.0614(8) C4 0.0249(6) 0.0006(5) -0.0042(6) 0.0336(6) -0.0010(7) 0.0469(7) C411 0.0320(7) -0.0038(6) -0.0015(6) 0.0400(8) -0.0016(7) 0.0441(8) C412 0.098(2) 0.0021(11) -0.0123(12) 0.0575(11) 0.0039(10) 0.0489(10) C413 0.133(3) 0.002(2) -0.0124(14) 0.094(2) -0.0046(12) 0.0446(12) C414 0.076(2) 0.0006(14) 0.0024(12) 0.099(2) -0.0311(14) 0.0586(14) C415 0.0629(12) 0.0131(10) -0.0066(12) 0.0642(12) -0.0303(12) 0.082(2) C416 0.0492(9) 0.0113(8) -0.0086(8) 0.0478(9) -0.0094(9) 0.0596(11) C421 0.0429(9) 0.0030(6) -0.0071(7) 0.0369(7) -0.0028(7) 0.0437(8) C422 0.0597(11) 0.0000(10) -0.0216(10) 0.0766(14) 0.0036(10) 0.0593(11) C423 0.102(2) 0.012(2) -0.0348(14) 0.090(2) 0.0047(13) 0.0588(13) C424 0.120(2) -0.001(2) -0.0042(13) 0.073(2) 0.0115(10) 0.0460(11) C425 0.098(2) -0.0248(15) 0.0006(13) 0.087(2) 0.0215(12) 0.0605(14) C426 0.0624(13) -0.0226(10) -0.0081(9) 0.0767(14) 0.0148(10) 0.0537(11) C5 0.0263(6) 0.0000(5) -0.0035(7) 0.0347(6) -0.0027(7) 0.0552(8) N51 0.0268(6) 0.0012(5) -0.0018(8) 0.0400(6) -0.0059(8) 0.0998(14)