#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010559.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_2010559 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 69 _journal_page_last 71 _publ_section_title ; Two 9-alkylthiophenanthrenes at 193 K (alkyl = dodecyl and tetradecyl) ; loop_ _publ_author_name 'Kansikas, Jarno' 'Sipil\"a, Kaija' _chemical_formula_sum 'C28 H38 S' _chemical_formula_weight 406.64 _chemical_melting_point 351 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.1000(14) _cell_length_b 38.696(2) _cell_length_c 6.804(8) _cell_angle_alpha 90.00(3) _cell_angle_beta 99.67(3) _cell_angle_gamma 90.00(3) _cell_volume 2362(3) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _exptl_crystal_density_diffrn 1.144 _diffrn_ambient_temperature 193(2) 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol S .29406(11) .35533(3) .6938(2) .0386(3) Uani d . 1 . S C1 .8397(4) .31152(10) .7117(7) .0335(10) Uani d . 1 . C H1A .8660 .32342 .8347 .040 Uiso calc R 1 . H C2 .9475(4) .29447(10) .6323(6) .0348(11) Uani d . 1 . C H2A 1.0480 .29480 .6986 .042 Uiso calc R 1 . H C3 .9088(4) .27658(11) .4535(7) .0348(10) Uani d . 1 . C H3A .9832 .26427 .3997 .042 Uiso calc R 1 . H C4 .7653(4) .27652(10) .3546(6) .0308(10) Uani d . 1 . C H4A .7417 .26437 .2320 .037 Uiso calc R 1 . H C4a .6509(4) .29418(9) .4310(6) .0253(9) Uani d . 1 . C C4b .4985(4) .29535(9) .3290(6) .0276(10) Uani d . 1 . C C5 .4505(4) .27838(10) .1479(6) .0327(10) Uani d . 1 . C H5A .5216 .26588 .0886 .039 Uiso calc R 1 . H C6 .3060(5) .27902(11) .0528(7) .0391(11) Uani d . 1 . C H6A .2772 .26708 -.0696 .047 Uiso calc R 1 . H C7 .2008(5) .29758(11) .1389(7) .0390(11) Uani d . 1 . C H7A .0998 .29825 .0745 .047 Uiso calc R 1 . H C8 .2425(4) .31464(10) .3143(6) .0343(10) Uani d . 1 . C H8A .1698 .32719 .3701 .041 Uiso calc R 1 . H C8a .3900(4) .31416(10) .4144(6) .0275(9) Uani d . 1 . C C9 .4358(4) .33191(9) .6026(6) .0288(10) Uani d . 1 . C C10 .5775(4) .33026(10) .6979(6) .0317(10) Uani d . 1 . C H10A .6043 .34147 .8230 .038 Uiso calc R 1 . H C10a .6893(4) .31178(9) .6135(6) .0286(9) Uani d . 1 . C C12 .3880(4) .37394(11) .9242(6) .0355(10) Uani d . 1 . C H12A .4266 .35539 1.0193 .043 Uiso calc R 1 . H H12B .4733 .38819 .8990 .043 Uiso calc R 1 . H C13 .2764(4) .39635(11) 1.0116(7) .0391(11) Uani d . 1 . C H13A .2348 .41401 .9124 .047 Uiso calc R 1 . H H13B .1931 .38170 1.0395 .047 Uiso calc R 1 . H C14 .3487(4) .41428(10) 1.2036(7) .0363(11) Uani d . 1 . C H14A .3918 .39645 1.3009 .044 Uiso calc R 1 . H H14B .4317 .42888 1.1743 .044 Uiso calc R 1 . H C15 .2432(5) .43659(11) 1.2985(7) .0395(11) Uani d . 1 . C H15A .1980 .45410 1.2006 .047 Uiso calc R 1 . H H15B .1618 .42194 1.3322 .047 Uiso calc R 1 . H C16 .3186(5) .45473(11) 1.4844(7) .0392(11) Uani d . 1 . C H16A .3992 .46945 1.4492 .047 Uiso calc R 1 . H H16B .3656 .43708 1.5801 .047 Uiso calc R 1 . H C17 .2182(5) .47696(11) 1.5876(7) .0386(11) Uani d . 1 . C H17A .1713 .49469 1.4923 .046 Uiso calc R 1 . H H17B .1375 .46229 1.6231 .046 Uiso calc R 1 . H C18 .2948(5) .49484(11) 1.7727(7) .0395(11) Uani d . 1 . C H18A .3745 .50977 1.7365 .047 Uiso calc R 1 . H H18B .3432 .47710 1.8668 .047 Uiso calc R 1 . H C19 .1945(5) .51679(11) 1.8793(7) .0416(11) Uani d . 1 . C H19A .1463 .53459 1.7855 .050 Uiso calc R 1 . H H19B .1147 .50190 1.9156 .050 Uiso calc R 1 . H C20 .2724(5) .53448(11) 2.0644(7) .0397(11) Uani d . 1 . C H20A .3528 .54914 2.0279 .048 Uiso calc R 1 . H H20B .3200 .51662 2.1582 .048 Uiso calc R 1 . H C21 .1748(5) .55663(11) 2.1712(7) .0452(12) Uani d . 1 . C H21A .0931 .54210 2.2054 .054 Uiso calc R 1 . H H21B .1288 .57483 2.0785 .054 Uiso calc R 1 . H C22 .2533(5) .57371(11) 2.3589(7) .0430(12) Uani d . 1 . C H22A .3005 .55553 2.4508 .052 Uiso calc R 1 . H H22B .3340 .58849 2.3243 .052 Uiso calc R 1 . H C23 .1554(5) .59547(11) 2.4674(7) .0432(12) Uani d . 1 . C H23A .0721 .58105 2.4974 .052 Uiso calc R 1 . H H23B .1121 .61443 2.3783 .052 Uiso calc R 1 . H C24 .2366(5) .61097(11) 2.6603(7) .0431(12) Uani d . 1 . C H24A .2793 .59202 2.7497 .052 Uiso calc R 1 . H H24B .3203 .62528 2.6304 .052 Uiso calc R 1 . H C25 .1383(5) .63299(12) 2.7681(8) .0551(14) Uani d . 1 . C H25A .1973 .64216 2.8908 .083 Uiso calc R 1 . H H25B .0564 .61890 2.8014 .083 Uiso calc R 1 . H H25C .0974 .65220 2.6820 .083 Uiso calc R 1 . H 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 S .0360(6) .0428(6) .0368(6) .0057(5) .0058(5) -.0078(6) C1 .030(2) .034(2) .034(3) -.003(2) -.002(2) -.002(2) C2 .024(2) .039(3) .039(3) -.004(2) -.001(2) .000(2) C3 .027(2) .037(2) .042(3) .000(2) .008(2) .001(2) C4 .035(2) .029(2) .029(2) -.001(2) .006(2) -.003(2) C4a .028(2) .023(2) .024(2) -.003(2) .002(2) .001(2) C4b .034(2) .022(2) .026(2) -.002(2) .003(2) .002(2) C5 .031(2) .032(2) .032(3) .003(2) -.002(2) -.004(2) C6 .042(3) .043(3) .030(3) .000(2) -.001(2) -.007(2) C7 .030(2) .049(3) .034(3) .002(2) -.006(2) .004(2) C8 .032(2) .039(3) .031(3) .005(2) .002(2) .000(2) C8a .029(2) .025(2) .028(2) .001(2) .004(2) .005(2) C9 .035(2) .024(2) .028(2) .001(2) .008(2) -.001(2) C10 .034(2) .034(2) .026(2) -.005(2) .001(2) -.006(2) C10a .034(2) .022(2) .030(2) .000(2) .007(2) -.001(2) C12 .037(2) .039(3) .032(3) -.001(2) .011(2) -.010(2) C13 .038(2) .035(3) .045(3) .002(2) .009(2) -.004(2) C14 .038(2) .034(2) .038(3) .000(2) .011(2) -.004(2) C15 .041(3) .036(2) .044(3) .002(2) .013(2) -.004(2) C16 .041(3) .036(3) .044(3) .002(2) .017(2) -.001(2) C17 .039(2) .034(2) .046(3) -.003(2) .014(2) -.006(2) C18 .043(3) .033(2) .045(3) .001(2) .013(2) -.002(2) C19 .042(3) .039(3) .045(3) -.003(2) .011(2) -.005(2) C20 .038(2) .036(3) .048(3) -.001(2) .014(2) -.002(2) C21 .045(3) .038(3) .053(3) -.004(2) .009(2) -.008(2) C22 .045(3) .037(3) .049(3) -.006(2) .014(2) -.001(2) C23 .047(3) .038(3) .045(3) -.002(2) .009(2) -.004(2) C24 .051(3) .036(3) .041(3) .002(2) .004(2) .000(2) C25 .059(3) .053(3) .053(3) .001(2) .011(3) -.015(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S C9 . 1.772(4) Y S C12 . 1.804(4) Y C1 C2 . 1.366(6) ? C1 C10a . 1.418(5) ? C2 C3 . 1.392(6) ? C3 C4 . 1.365(5) ? C4 C4a . 1.415(5) Y C4a C4b . 1.443(5) Y C4a C10a . 1.408(6) Y C4b C5 . 1.400(6) Y C4b C8a . 1.427(5) Y C5 C6 . 1.365(5) ? C6 C7 . 1.401(6) ? C7 C8 . 1.361(6) ? C8 C8a . 1.399(5) ? C8a C9 . 1.451(6) Y C9 C10 . 1.344(5) Y C10 C10a . 1.440(5) Y C12 C13 . 1.530(5) Y C13 C14 . 1.527(6) Y C14 C15 . 1.514(5) ? C15 C16 . 1.507(6) ? C16 C17 . 1.510(5) ? C17 C18 . 1.502(6) ? C18 C19 . 1.518(6) ? C19 C20 . 1.502(6) ? C20 C21 . 1.506(6) ? C21 C22 . 1.508(6) ? C22 C23 . 1.506(6) ? C23 C24 . 1.517(6) ? C24 C25 . 1.512(6) ?