#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000439.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000439 loop_ _publ_author_name 'Hamada, K.' 'Oh-hira, M.' 'Fujiwara, T.' 'Toda, F.' _publ_section_title ; Structures of two crystal forms of the host-guest complex between trans-3,3'-bis(diphenylhydroxymethyl)azobenzene and acetone ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1969 _journal_page_last 1971 _journal_paper_doi 10.1107/S0108270192002245 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C38 H30 N2 O2,C3 H6 O1' _chemical_formula_sum 'C41 H36 N2 O3' _chemical_formula_weight 604.7 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 107.83(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.782(2) _cell_length_b 8.744(3) _cell_length_c 23.386(3) _cell_volume 3266.9(13) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 0.62 _exptl_crystal_density_diffrn 1.229 _exptl_crystal_density_meas 1.227 _exptl_crystal_F_000 1280 _cod_data_source_file as0561.cif _cod_data_source_block as0561b _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 ; _cod_original_cell_volume 3267.0(12) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2000439 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N(1) .22460(10) .2947(2) .50560(10) C(2) .21750(10) .2802(2) .56500(10) C(3) .15630(10) .3714(2) .57670(10) C(4) .14190(10) .3661(2) .63210(10) C(5) .19180(10) .2707(3) .67610(10) C(6) .25440(10) .1829(3) .66470(10) C(7) .26710(10) .1858(3) .60940(10) C(8) .07190(10) .4599(2) .64490(10) O(9) .09640(10) .4778(2) .70900(10) C(10) -.01100(10) .3713(2) .62310(10) C(11) -.04270(10) .3205(3) .56440(10) C(12) -.1176(2) .2423(4) .54530(10) C(13) -.1629(2) .2141(3) .58430(10) C(14) -.1329(2) .2663(4) .64230(10) C(15) -.05750(10) .3438(3) .66160(10) C(16) .06540(10) .6202(2) .61780(10) C(17) -.01050(10) .6885(3) .58850(10) C(18) -.0132(2) .8413(3) .57060(10) C(19) .0594(2) .9242(3) .58140(10) C(20) .1350(2) .8558(3) .60950(10) C(21) .13830(10) .7053(3) .62830(10) O(22) .0 .7045(3) .7500 C(23) .0 .8432(4) .7500 C(24) .0719(3) .9309(4) .7431(2) H(1) .1220(10) .438(2) .5430(10) H(2) .1840(10) .266(3) .7170(10) H(3) .289(2) .114(3) .6970(10) H(4) .310(2) .120(3) .5980(10) H(5) .062(2) .560(4) .7180(10) H(6) -.010(2) .340(3) .5360(10) H(7) -.137(2) .207(3) .5030(10) H(8) -.218(2) .154(4) .5700(10) H(9) -.165(2) .239(4) .6750(10) H(10) -.039(2) .386(4) .7040(10) H(11) -.0650(10) .624(3) .5790(10) H(12) -.071(2) .890(3) .5480(10) H(13) .056(2) 1.035(4) .569(2) H(14) .189(2) .910(4) .6190(10) H(15) .194(2) .656(3) .6520(10) H(16) .062(3) 1.035(7) .739(3) H(17) .108(3) .871(6) .729(2) H(18) .092(3) .960(6) .787(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N(1) C(2) 1.435(3) C(2) C(3) 1.392(3) C(2) C(7) 1.387(3) C(3) C(4) 1.391(3) C(4) C(5) 1.388(3) C(4) C(8) 1.535(3) C(5) C(6) 1.392(3) C(6) C(7) 1.373(4) C(8) O(9) 1.433(3) C(8) C(10) 1.528(3) C(8) C(16) 1.537(3) C(10) C(11) 1.384(3) C(10) C(15) 1.381(3) C(11) C(12) 1.380(4) C(12) C(13) 1.376(4) C(13) C(14) 1.374(5) C(14) C(15) 1.383(4) C(16) C(17) 1.383(3) C(16) C(21) 1.389(3) C(17) C(18) 1.397(4) C(18) C(19) 1.373(4) C(19) C(20) 1.374(5) C(20) C(21) 1.383(4) O(22) C(23) 1.213(5) C(23) C(24) 1.479(7) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139053336