#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006487.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_2006487 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1257 _journal_page_last 1259 _publ_section_title ; Phenyl[2,4,6-tris(1-methylethyl)phenyl]methanethione and 4-Methoxyphenyl[2,4,6-tris(1-methylethyl)phenyl]methanethione ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Fu, Tai Y.' 'Scheffer, John R.' 'Trotter, James' _chemical_formula_moiety 'C23 H30 O S' _chemical_formula_sum 'C23 H30 O S' _chemical_formula_weight 354.55 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' _cell_length_a 11.3360(10) _cell_length_b 13.136(2) _cell_length_c 14.240(2) _cell_angle_alpha 90 _cell_angle_beta 96.667(9) _cell_angle_gamma 90 _cell_volume 2106.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.118 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy S1 .03317(6) .03395(5) .23820(5) .0762(2) Uani d ? . 1.000 O1 -.5302(2) .1499(2) .26970(10) .0870(7) Uani d ? . 1.000 C1 -.0347(2) .1351(2) .2727(2) .0547(6) Uani d ? . 1.000 C2 .0370(2) .2247(2) .31070(10) .0497(6) Uani d ? . 1.000 C3 .0726(2) .2301(2) .4082(2) .0529(6) Uani d ? . 1.000 C4 .1344(2) .3163(2) .4433(2) .0569(6) Uani d ? . 1.000 C5 .1634(2) .3945(2) .3854(2) .0531(6) Uani d ? . 1.000 C6 .1297(2) .3855(2) .2892(2) .0527(6) Uani d ? . 1.000 C7 .0667(2) .3025(2) .24960(10) .0514(6) Uani d ? . 1.000 C8 -.1639(2) .1420(2) .27080(10) .0531(6) Uani d ? . 1.000 C9 -.2383(2) .0610(2) .2389(2) .0647(7) Uani d ? . 1.000 C10 -.3587(2) .0678(2) .2387(2) .0718(8) Uani d ? . 1.000 C11 -.4096(2) .1535(2) .2718(2) .0640(7) Uani d ? . 1.000 C12 -.3398(2) .2351(2) .3028(2) .0668(8) Uani d ? . 1.000 C13 -.2175(2) .2294(2) .3014(2) .0633(7) Uani d ? . 1.000 C14 .0486(2) .1440(2) .4745(2) .0632(7) Uani d ? . 1.000 C15 .2291(2) .4878(2) .4258(2) .0623(7) Uani d ? . 1.000 C16 .0360(2) .2957(2) .1439(2) .0656(7) Uani d ? . 1.000 C17 .1629(3) .0939(3) .5135(3) .141(2) Uani d ? . 1.000 C18 -.0205(4) .1786(3) .5537(2) .1180(10) Uani d ? . 1.000 C19 .3444(2) .4612(2) .4852(2) .0880(10) Uani d ? . 1.000 C20 .1524(3) .5534(2) .4816(2) .0811(9) Uani d ? . 1.000 C21 .1426(3) .2663(3) .0968(2) .1160(10) Uani d ? . 1.000 C22 -.0152(3) .3940(3) .0988(2) .1070(10) Uani d ? . 1.000 C23 -.5881(3) .2323(3) .3083(2) .0950(10) Uani d ? . 1.000 H1 .1575 .3214 .5094 .068 Uiso c ? . 1.000 H2 .1505 .4383 .2487 .063 Uiso c ? . 1.000 H3 -.2047 .0005 .2171 .078 Uiso c ? . 1.000 H4 -.4078 .0126 .2154 .086 Uiso c ? . 1.000 H5 -.3748 .2949 .3249 .080 Uiso c ? . 1.000 H6 -.1696 .2863 .3218 .076 Uiso c ? . 1.000 H7 .0019 .0945 .4385 .076 Uiso c ? . 1.000 H8 .2487 .5274 .3739 .075 Uiso c ? . 1.000 H9 -.0220 .2437 .1312 .079 Uiso c ? . 1.000 H10 .1464 .0392 .5535 .169 Uiso c ? . 1.000 H11 .2022 .0687 .4629 .169 Uiso c ? . 1.000 H12 .2123 .1422 .5487 .169 Uiso c ? . 1.000 H13 .0254 .2266 .5922 .141 Uiso c ? . 1.000 H14 -.0928 .2094 .5276 .141 Uiso c ? . 1.000 H15 -.0373 .1216 .5909 .141 Uiso c ? . 1.000 H16 .3278 .4235 .5390 .105 Uiso c ? . 1.000 H17 .3923 .4214 .4487 .105 Uiso c ? . 1.000 H18 .3854 .5219 .5050 .105 Uiso c ? . 1.000 H19 .1942 .6139 .5013 .097 Uiso c ? . 1.000 H20 .0812 .5706 .4430 .097 Uiso c ? . 1.000 H21 .1337 .5170 .5356 .097 Uiso c ? . 1.000 H22 .1737 .2038 .1224 .139 Uiso c ? . 1.000 H23 .1203 .2588 .0308 .139 Uiso c ? . 1.000 H24 .2015 .3179 .1074 .139 Uiso c ? . 1.000 H25 .0417 .4470 .1098 .128 Uiso c ? . 1.000 H26 -.0341 .3842 .0326 .128 Uiso c ? . 1.000 H27 -.0851 .4120 .1259 .128 Uiso c ? . 1.000 H28 -.5577 .2407 .3729 .114 Uiso c ? . 1.000 H29 -.5746 .2927 .2744 .114 Uiso c ? . 1.000 H30 -.6709 .2190 .3037 .114 Uiso c ? . 1.000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 .0760(4) .0679(4) .0879(5) .0046(3) .0235(3) -.0166(4) O1 .0540(10) .0950(10) .112(2) -.0070(10) .0140(10) -.0020(10) C1 .0570(10) .0570(10) .0530(10) -.0030(10) .0170(10) -.0020(10) C2 .0430(10) .0570(10) .0500(10) -.0011(9) .0103(9) -.0050(10) C3 .0480(10) .0580(10) .0540(10) -.0060(10) .0104(9) .0030(10) C4 .0520(10) .0700(10) .0480(10) -.0110(10) .0019(9) .0020(10) C5 .0420(10) .0600(10) .0580(10) -.0080(10) .0092(9) .0020(10) C6 .0440(10) .0590(10) .0560(10) -.0020(10) .0108(9) .0090(10) C7 .0440(10) .0610(10) .0510(10) .0000(10) .0109(9) .0000(10) C8 .0540(10) .0580(10) .0480(10) -.0070(10) .0086(9) -.0020(10) C9 .0620(10) .065(2) .0680(10) -.0120(10) .0120(10) -.0080(10) C10 .065(2) .072(2) .079(2) -.0190(10) .0100(10) -.0080(10) C11 .0510(10) .078(2) .0630(10) -.0090(10) .0080(10) .0070(10) C12 .0600(10) .069(2) .072(2) .0040(10) .0140(10) -.0020(10) C13 .0570(10) .0640(10) .070(2) -.0060(10) .0100(10) -.0080(10) C14 .071(2) .0640(10) .0540(10) -.0130(10) .0070(10) .0060(10) C15 .0570(10) .071(2) .0600(10) -.0210(10) .0110(10) .0030(10) C16 .074(2) .074(2) .0500(10) -.0050(10) .0100(10) .0000(10) C17 .098(3) .121(3) .198(4) -.009(2) -.011(3) .088(3) C18 .195(4) .089(2) .082(2) -.027(2) .071(2) .009(2) C19 .0540(10) .108(2) .101(2) -.020(2) .0040(10) -.019(2) C20 .074(2) .072(2) .097(2) -.0160(10) .0110(10) -.012(2) C21 .123(3) .169(4) .059(2) .063(3) .027(2) -.001(2) C22 .121(3) .125(3) .068(2) .040(2) -.013(2) .003(2) C23 .071(2) .111(2) .106(2) .021(2) .023(2) .007(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C1 . . 1.639(2) no O1 C11 . . 1.365(3) no O1 C23 . . 1.411(4) no C1 C2 . . 1.495(3) no C1 C8 . . 1.465(3) no C2 C3 . . 1.401(3) no C2 C7 . . 1.408(3) no C3 C4 . . 1.394(3) no C3 C14 . . 1.518(3) no C4 C5 . . 1.380(3) no C4 H1 . . .95 no C5 C6 . . 1.383(3) no C5 C15 . . 1.513(3) no C6 C7 . . 1.386(3) no C6 H2 . . .95 no C7 C16 . . 1.508(3) no C8 C9 . . 1.400(3) no C8 C13 . . 1.392(3) no C9 C10 . . 1.368(3) no C9 H3 . . .95 no C10 C11 . . 1.373(4) no C10 H4 . . .95 no C11 C12 . . 1.373(3) no C12 C13 . . 1.390(3) no C12 H5 . . .95 no C13 H6 . . .95 no C14 C17 . . 1.501(4) no C14 C18 . . 1.516(4) no C14 H7 . . .95 no C15 C19 . . 1.512(4) no C15 C20 . . 1.514(4) no C15 H8 . . .95 no C16 C21 . . 1.500(4) no C16 C22 . . 1.527(4) no C16 H9 . . .95 no C17 H10 . . .95 no C17 H11 . . .95 no C17 H12 . . .95 no C18 H13 . . .95 no C18 H14 . . .95 no C18 H15 . . .95 no C19 H16 . . .95 no C19 H17 . . .95 no C19 H18 . . .95 no C20 H19 . . .95 no C20 H20 . . .95 no C20 H21 . . .95 no C21 H22 . . .95 no C21 H23 . . .95 no C21 H24 . . .95 no C22 H25 . . .95 no C22 H26 . . .95 no C22 H27 . . .95 no C23 H28 . . .95 no C23 H29 . . .95 no C23 H30 . . .95 no