#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000190.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_2000190 loop_ _publ_author_name 'van Eijck, B. P.' _publ_section_title ; Structure of (Z)-1,2-dimesitylvinylene bis(mesitylenecarboxylate) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2470 _journal_page_last 2472 _journal_paper_doi 10.1107/S0108270191005334 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'C40 H44 O4' _chemical_formula_weight 588.79 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 97.69(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.436(2) _cell_length_b 16.739(6) _cell_length_c 11.698(3) _cell_volume 1637.0(8) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 0.07 _exptl_crystal_density_diffrn 1.194 _exptl_crystal_F_000 632 _cod_data_source_file ab0208.cif _cod_data_source_block ab0208a _cod_database_code 2000190 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1) .0703(2) .45 .24831(13) .0812(4) O(2) .3014(2) .42243(15) .17930(16) .251(5) O(3) .0865(2) .30938(14) .3555(13) .0186(4) O(4) -.1259(2) .34104(18) .44470(16) .0345(6) C(1) .2267(3) .46419(16) .23529(18) .0154(5) C(2) .2881(3) .53527(16) .30417(18) .0161(6) C(3) .4094(3) .52264(17) .39741(19) .0181(6) C(4) .4605(3) .58717(18) .4670(2) .0208(6) C(5) .3991(3) .66390(17) .4456(2) .0201(6) C(6) .2839(3) .67512(17) .3499(2) .0200(6) C(7) .2262(3) .61201(17) .27828(19) .0190(6) C(8) .4799(3) .44050(18) .4241(2) .240(7) C(9) .4570(3) .73270(19) .5225(3) .0268(7) C(10) .1045(3) .62883(19) .1744(2) .0263(7) C(11) -.0027(3) .38330(16) .18799(19) .0171(6) C(12) -.0789(3) .39895(17) .06797(19) .0175(6) C(13) -.0273(3) .35914(17) -.02645(19) .0188(6) C(14) -.1042(3) .37576(19) -.1370(2) .0232(7) C(15) -.2276(3) .43064(19) -.1567(2) .0269(7) C(16) -.2741(3) .47038(18) -.0628(2) .0244(7) C(17) -.2028(3) .45588(17) .0496(2) .0207(6) C(18) .1090(3) .30085(18) -.0142(2) .0217(6) C(19) -.3043(4) .4483(2) -.2783(2) .0358(9) C(20) -.2655(3) .50006(18) .1466(2) .0255(7) C(21) .0091(3) .31792(17) .44919(19) .0202(6) C(22) .1198(3) .29609(18) .55600(19) .0199(6) C(23) .1931(3) .35758(18) .62548(19) .0211(6) C(24) .3044(3) .3364(2) .7197(2) .0260(7) C(25) .3408(3) .2566(2) .7471(2) .0281(7) C(26) .2619(3) .1979(2) .6785(2) .0276(8) C(27) .1517(3) .21554(18) .5829(2) .0229(7) C(28) .1538(4) .44395(19) .6001(2) .0284(8) C(29) .4618(4) .2357(3) .8498(2) .0390(9) C(30) .0682(4) .1488(2) .5123(3) .0298(8) C(31) -.0065(3) .31507(17) .24540(17) .0168(6) C(32) -.0824(3) .23882(16) .20350(17) .0163(6) C(33) -.2492(3) .23173(17) .17411(18) .0172(6) C(34) -.3122(3) .15837(18) .1343(2) .0192(6) C(35) -.2145(3) .09275(18) .1214(2) .0201(6) C(36) -.0506(3) .10059(18) .1518(2) .0205(6) C(37) .0180(3) .17241(17) .19300(19) .0175(6) C(38) -.3626(3) .30021(18) .1843(2) .0201(6) C(39) -.2854(3) .0152(2) .0740(3) .0305(8) C(40) .1974(3) .17745(19) .2221(2) .0240(7) H(4) .547(5) .580(3) .530(3) ? H(6) .247(5) .730(3) .336(3) ? H(14) -.068(5) .351(2) -.201(3) ? H(16) -.368(5) .509(3) -.069(3) ? H(24) .354(5) .380(3) .772(3) ? H(26) .281(5) .143(3) .691(3) ? H(34) -.425(5) .153(2) .106(3) ? H(36) .013(5) .054(3) .133(3) ? H(81) .566(5) .442(3) .485(3) ? H(82) .533(5) .419(2) .369(3) ? H(83) .401(5) .405(3) .428(3) ? H(91) .548(5) .755(3) .505(3) ? H(92) .386(5) .782(2) .513(3) ? H(93) .470(5) .718(3) .6021(3) ? H(101) .079(5) .582(3) .124(3) ? H(102) .012(5) .648(2) .197(3) ? H(103) .162(5) .663(2) .113(3) ? H(181) .198(5) .316(2) .040(3) ? H(182) .075(5) .246(3) .013(3) ? H(183) .152(5) .298(2) -.083(3) ? H(191) -.345(5) .407(3) -.315(3) ? H(192) -.400(5) .492(3) -.273(3) ? H(193) -.245(5) .476(2) -.317(2) ? H(201) -.218(5) .488(3) .216(3) ? H(202) -.375(5) .498(2) .133(3) ? H(203) -.254(5) .556(3) .134(3) ? H(281) .137(5) .453(2) .519(4) ? H(282) .066(5) .464(3) .639(3) ? H(283) .224(5) .477(3) .633(3) ? H(291) .424(5) .233(3) .921(4) ? H(292) .552(5) .271(3) .857(3) ? H(293) .507(5) .181(3) .856(3) ? H(301) -.005(5) .167(3) .455(4) ? H(302) .032(5) .112(3) .553(4) ? H(303) .135(5) .112(3) .482(3) ? H(381) -.371(5) .330(3) .110(3) ? H(382) -.318(5) .335(3) .247(3) ? H(383) -.459(5) .280(2) .204(3) ? H(391) -.342(5) .020(2) -.002(3) ? H(392) -.209(5) -.024(3) .080(3) ? H(393) -.361(5) -.004(3) .123(3) ? H(401) .244(5) .143(3) .175(3) ? H(402) .241(5) .230(3) .219(3) ? H(403) .230(5) .168(2) .302(4) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(1) C(1) 1.369(3) O(1) C(11) 1.417(3) O(2) C(1) 1.194(3) O(3) C(21) 1.356(3) O(3) C(31) 1.419(3) O(4) C(21) 1.197(3) C(1) C(2) 1.490(4) C(2) C(3) 1.408(3) C(2) C(7) 1.404(4) C(3) C(4) 1.386(4) C(3) C(8) 1.514(4) C(4) C(5) 1.395(4) C(5) C(6) 1.393(3) C(5) C(9) 1.502(4) C(6) C(7) 1.395(4) C(7) C(10) 1.509(3) C(11) C(12) 1.487(3) C(11) C(31) 1.327(4) C(12) C(13) 1.408(3) C(12) C(17) 1.409(4) C(13) C(14) 1.395(3) C(13) C(18) 1.501(4) C(14) C(15) 1.384(4) C(15) C(16) 1.385(4) C(15) C(19) 1.511(3) C(16) C(17) 1.392(3) C(17) C(20) 1.508(4) C(21) C(22) 1.502(3) C(22) C(23) 1.403(4) C(22) C(27) 1.402(4) C(18) H(181) 0.95(4) C(18) H(182) 1.03(5) C(18) H(183) 0.93(4) C(19) H(191) 0.86(5) C(19) H(192) 1.10(5) C(19) H(193) 0.85(4) C(20) H(201) 0.88(4) C(20) H(202) 0.92(4) C(20) H(203) 0.95(5) C(24) H(24) 1.01(4) C(26) H(26) 0.94(5) C(28) H(281) 0.95(5) C(28) H(282) 0.98(5) C(28) H(283) 0.86(4) C(29) H(291) 0.93(5) C(29) H(292) 0.96(5) C(23) C(24) 1.395(3) C(23) C(28) 1.504(4) C(24) C(25) 1.398(5) C(25) C(26) 1.382(4) C(25) C(29) 1.510(4) C(26) C(27) 1.387(3) C(27) C(30) 1.507(4) C(31) C(32) 1.482(4) C(32) C(33) 1.408(4) C(32) C(37) 1.413(4) C(33) C(34) 1.393(4) C(33) C(38) 1.508(4) C(34) C(35) 1.394(4) C(35) C(36) 1.387(4) C(35) C(39) 1.504(4) C(36) C(37) 1.392(4) C(37) C(40) 1.508(4) C(4) H(4) 0.97(4) C(6) H(6) 0.98(5) C(8) H(81) 0.95(4) C(8) H(82) 0.91(4) C(8) H(83) 0.90(5) C(9) H(91) 0.90(4) C(9) H(92) 1.02(4) C(9) H(93) 0.95(4) C(10) H(101) 0.99(5) C(10) H(102) 0.91(4) C(10) H(103) 1.08(4) C(14) H(14) 0.94(4) C(16) H(16) 1.02(5) C(29) H(293) 0.99(5) C(30) H(301) 0.90(5) C(30) H(302) 0.86(5) C(30) H(303) 0.94(5) C(34) H(34) 0.97(4) C(36) H(36) 0.99(5) C(38) H(381) 1.00(4) C(38) H(382) 0.97(4) C(38) H(383) 0.94(4) C(39) H(391) 0.95(4) C(39) H(392) 0.92(5) C(39) H(393) 0.97(4) C(40) H(401) 0.92(4) C(40) H(402) 0.96(5) C(40) H(403) 0.95(5) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139053218