#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000234.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_2000234 loop_ _publ_author_name 'Prince, P.' 'Fronczek, F. R.' 'Gandour, R. D.' _publ_section_title ; 2,7-Naphthalenediyl bis(p-toluenesulfonate) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2220 _journal_page_last 2222 _journal_paper_doi 10.1107/S0108270191003608 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'C24 H20 O6 S2' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _cell_angle_alpha 82.321(10) _cell_angle_beta 76.560(8) _cell_angle_gamma 73.261(8) _cell_formula_units_Z 2 _cell_length_a 8.4835(7) _cell_length_b 11.801(2) _cell_length_c 12.036(2) _cell_volume 1119.4(3) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 2.438 _exptl_crystal_density_diffrn 1.39 _exptl_crystal_F_000 488 _cod_data_source_file st0495.cif _cod_data_source_block st0495a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 ; _cod_database_code 2000234 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 .31557(5) .40685(3) .38225(4) S2 .88225(5) .99781(3) .17912(3) O1 .27350(10) .54638(9) .39484(9) O2 .2621(2) .36240(10) .49570(10) O3 .4855(2) .36680(10) .3237(2) O4 .89860(10) .86695(9) .14730(9) O5 1.0494(2) 1.00820(10) .14160(10) O6 .7480(2) 1.08040(10) .13520(10) C1 .4853(2) .64620(10) .31180(10) C2 .3447(2) .61730(10) .30370(10) C3 .2605(2) .66080(10) .21310(10) C4 .3253(2) .73280(10) .12730(10) C5 .5387(2) .84120(10) .04300(10) C6 .6770(2) .87540(10) .04890(10) C7 .7514(2) .83430(10) .14490(10) C8 .6952(2) .75930(10) .23040(10) C9 .5527(2) .72240(10) .22490(10) C10 .4721(2) .76510(10) .13020(10) C11 .1810(2) .39590(10) .29700(10) C12 .0138(2) .4062(2) .34600(10) C13 -.0936(2) .3972(2) .2796(2) C14 -.0374(3) .3787(2) .1649(2) C15 .1296(3) .3710(2) .1165(2) C16 .2416(3) .3778(2) .1818(2) C17 -.1552(3) .3671(2) .0937(2) C18 .8279(2) .98850(10) .32910(10) C19 .6950(2) 1.0733(2) .3841(2) C20 .6544(3) 1.0658(2) .5020(2) C21 .7446(2) .97480(10) .56600(10) C22 .8793(2) .89350(10) .50940(10) C23 .9235(2) .8984(2) .39110(10) C24 .6945(3) .9641(2) .6957(2) H1 .533(2) .6170(10) .3790(10) H3 .162(2) .6420(10) .2130(10) H4 .268(2) .766(2) .0640(10) H5 .490(2) .8620(10) -.0190(10) H6 .717(2) .9340(10) -.0040(10) H8 .759(2) .7280(10) .2900(10) H12 -.025(2) .417(2) .426(2) H13 -.199(3) .400(2) .313(2) H15 .178(3) .356(2) .033(2) H16 .359(3) .377(2) .150(2) H19 .625(3) 1.141(2) .339(2) H20 .568(2) 1.112(2) .537(2) H22 .941(2) .8340(10) .5660(10) H23 1.002(2) .844(2) .3580(10) H171 -.197(4) .301(3) .115(2) H172 -.113(3) .376(2) .023(2) H173 -.260(4) .455(3) .106(3) H241 .703(3) 1.030(2) .724(2) H242 .790(3) .906(2) .728(2) H243 .612(4) .943(3) .725(3) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 88366106