data_2006486 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _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 ; loop_ _publ_author_name 'Fu, Tai Y.' 'Scheffer, John R.' 'Trotter, James' _chemical_formula_moiety 'C22 H28 S' _chemical_formula_sum 'C22 H28 S' _chemical_formula_weight 324.52 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' 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 9.218(2) _cell_length_b 16.055(4) _cell_length_c 13.804(2) _cell_angle_alpha 90 _cell_angle_beta 94.89(2) _cell_angle_gamma 90 _cell_volume 2035.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.059 _diffrn_ambient_temperature 294 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 .13806(8) .18133(3) .14755(5) .0871(2) Uani d ? . 1.000 C1 .1787(2) .27440(10) .11170(10) .0540(6) Uani d ? . 1.000 C2 .1251(2) .34880(10) .16450(10) .0518(6) Uani d ? . 1.000 C3 -.0163(2) .37880(10) .13890(10) .0566(6) Uani d ? . 1.000 C4 -.0650(2) .44580(10) .1929(2) .0651(7) Uani d ? . 1.000 C5 .0197(3) .48290(10) .2680(2) .0661(7) Uani d ? . 1.000 C6 .1579(3) .45320(10) .28890(10) .0667(7) Uani d ? . 1.000 C7 .2146(2) .38690(10) .23860(10) .0573(6) Uani d ? . 1.000 C8 .2666(2) .28900(10) .02900(10) .0560(6) Uani d ? . 1.000 C9 .3133(2) .2234(2) -.0262(2) .0791(8) Uani d ? . 1.000 C10 .3966(3) .2387(2) -.1023(2) .1030(10) Uani d ? . 1.000 C11 .4346(3) .3179(3) -.1241(2) .1070(10) Uani d ? . 1.000 C12 .3895(3) .3833(2) -.0719(2) .0940(9) Uani d ? . 1.000 C13 .3046(2) .36880(10) .00510(10) .0710(7) Uani d ? . 1.000 C14 -.1137(2) .34120(10) .0568(2) .0623(6) Uani d ? . 1.000 C15 -.0358(3) .55630(10) .3235(2) .0940(9) Uani d ? . 1.000 C16 .3683(2) .35790(10) .2674(2) .0718(7) Uani d ? . 1.000 C17 -.2384(3) .2930(2) .0942(2) .1050(10) Uani d ? . 1.000 C18 -.1708(3) .4051(2) -.0181(2) .0952(9) Uani d ? . 1.000 C19 -.1556(4) .5375(2) .3789(3) .173(2) Uani d ? . 1.000 C20 -.0415(3) .6343(2) .2652(2) .1100(10) Uani d ? . 1.000 C21 .3798(3) .3180(2) .3682(2) .1140(10) Uani d ? . 1.000 C22 .4800(3) .4276(2) .2621(2) .1150(10) Uani d ? . 1.000 H1 -.1606 .4666 .1769 .078 Uiso c ? . 1.000 H2 .2180 .4788 .3398 .080 Uiso c ? . 1.000 H3 .2877 .1678 -.0113 .095 Uiso c ? . 1.000 H4 .4279 .1936 -.1399 .124 Uiso c ? . 1.000 H5 .4933 .3277 -.1763 .128 Uiso c ? . 1.000 H6 .4155 .4386 -.0878 .113 Uiso c ? . 1.000 H7 .2726 .4144 .0416 .085 Uiso c ? . 1.000 H8 -.0565 .3026 .0244 .075 Uiso c ? . 1.000 H9 .0414 .5665 .3720 .113 Uiso c ? . 1.000 H10 .3909 .3162 .2223 .086 Uiso c ? . 1.000 H11 -.3019 .3305 .1231 .126 Uiso c ? . 1.000 H12 -.2905 .2647 .0417 .126 Uiso c ? . 1.000 H13 -.2012 .2537 .1413 .126 Uiso c ? . 1.000 H14 -.0913 .4345 -.0413 .114 Uiso c ? . 1.000 H15 -.2236 .3775 -.0709 .114 Uiso c ? . 1.000 H16 -.2331 .4431 .0109 .114 Uiso c ? . 1.000 H17 -.1837 .5864 .4113 .207 Uiso c ? . 1.000 H18 -.2352 .5181 .3367 .207 Uiso c ? . 1.000 H19 -.1275 .4957 .4254 .207 Uiso c ? . 1.000 H20 .0534 .6475 .2478 .132 Uiso c ? . 1.000 H21 -.1050 .6268 .2080 .132 Uiso c ? . 1.000 H22 -.0765 .6785 .3026 .132 Uiso c ? . 1.000 H23 .3628 .3590 .4155 .137 Uiso c ? . 1.000 H24 .3095 .2750 .3699 .137 Uiso c ? . 1.000 H25 .4745 .2953 .3818 .137 Uiso c ? . 1.000 H26 .5752 .4054 .2752 .137 Uiso c ? . 1.000 H27 .4709 .4515 .1989 .137 Uiso c ? . 1.000 H28 .4633 .4691 .3089 .137 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 .1226(6) .0472(3) .0985(5) .0071(3) .0492(4) .0056(3) C1 .0630(10) .0520(10) .0490(10) .0076(9) .0140(10) .0011(9) C2 .0610(10) .0436(9) .0540(10) .0014(9) .0250(10) .0043(9) C3 .0660(10) .0450(10) .0610(10) -.0010(10) .0240(10) .0000(10) C4 .0630(10) .0540(10) .083(2) .0090(10) .0280(10) .0020(10) C5 .087(2) .0480(10) .0670(10) -.0010(10) .0280(10) -.0100(10) C6 .084(2) .0560(10) .0630(10) -.0040(10) .0210(10) -.0090(10) C7 .0690(10) .0520(10) .0530(10) -.0030(10) .0180(10) .0010(10) C8 .0580(10) .0640(10) .0480(10) .0120(10) .0130(10) .0010(10) C9 .085(2) .089(2) .0660(10) .0190(10) .0210(10) -.0120(10) C10 .101(2) .143(3) .070(2) .029(2) .032(2) -.021(2) C11 .080(2) .185(3) .061(2) .022(2) .0360(10) .017(2) C12 .090(2) .121(2) .076(2) .005(2) .034(2) .027(2) C13 .0740(10) .080(2) .0620(10) .0090(10) .0260(10) .0160(10) C14 .0620(10) .0560(10) .0710(10) .0050(10) .0150(10) .0000(10) C15 .123(2) .0600(10) .106(2) .0100(10) .051(2) -.0190(10) C16 .0750(10) .0730(10) .0680(10) .0050(10) .0070(10) -.0050(10) C17 .099(2) .108(2) .108(2) -.039(2) .013(2) .007(2) C18 .111(2) .085(2) .088(2) -.0080(10) .001(2) .0090(10) C19 .224(4) .106(2) .212(4) -.014(2) .155(3) -.058(3) C20 .120(2) .062(2) .153(3) .0090(10) .032(2) -.027(2) C21 .121(2) .136(3) .084(2) .022(2) -.002(2) .023(2) C22 .084(2) .122(2) .139(3) -.014(2) .017(2) .001(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 . . 1.628(2) no C1 C2 . . 1.504(2) no C1 C8 . . 1.474(2) no C2 C3 . . 1.406(3) no C2 C7 . . 1.399(3) no C3 C4 . . 1.404(2) no C3 C14 . . 1.511(3) no C4 C5 . . 1.379(3) no C4 H1 . . .95 no C5 C6 . . 1.368(3) no C5 C15 . . 1.518(3) no C6 C7 . . 1.397(3) no C6 H2 . . .95 no C7 C16 . . 1.511(3) no C8 C9 . . 1.390(3) no C8 C13 . . 1.375(3) no C9 C10 . . 1.375(3) no C9 H3 . . .95 no C10 C11 . . 1.360(4) no C10 H4 . . .95 no C11 C12 . . 1.359(4) no C11 H5 . . .95 no C12 C13 . . 1.392(3) no C12 H6 . . .95 no C13 H7 . . .95 no C14 C17 . . 1.513(3) no C14 C18 . . 1.518(3) no C14 H8 . . .95 no C15 C19 . . 1.428(4) no C15 C20 . . 1.488(4) no C15 H9 . . .95 no C16 C21 . . 1.527(3) no C16 C22 . . 1.526(3) no C16 H10 . . .95 no C17 H11 . . .95 no C17 H12 . . .95 no C17 H13 . . .95 no C18 H14 . . .95 no C18 H15 . . .95 no C18 H16 . . .95 no C19 H17 . . .95 no C19 H18 . . .95 no C19 H19 . . .95 no C20 H20 . . .95 no C20 H21 . . .95 no C20 H22 . . .95 no C21 H23 . . .95 no C21 H24 . . .95 no C21 H25 . . .95 no C22 H26 . . .95 no C22 H27 . . .95 no C22 H28 . . .95 no