#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200555.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_2200555 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o741 _journal_page_last o743 _publ_section_title ; 1,3-Diphenyl-1-o-tolyl-3,4-dimethylindan ; loop_ _publ_author_name 'Spagna, Riccardo' 'Cascarano, Giovanni Luca' 'Ciminale, Francesco' 'Farinola, Gianluca M.' 'Lopez, Luigi' _chemical_formula_moiety 'C30 H28' _chemical_formula_sum 'C30 H28' _chemical_formula_IUPAC 'C30 H28' _chemical_formula_weight 388.55 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '-x,-y,-z' _cell_length_a 8.577(2) _cell_length_b 10.997(3) _cell_length_c 12.327(3) _cell_angle_alpha 92.56(2) _cell_angle_beta 93.38(2) _cell_angle_gamma 106.67(2) _cell_volume 1109.6(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.163 _diffrn_ambient_temperature 293 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_occupancy C1 .3398(3) .1115(2) .3017(2) .0420(10) uani 1.000 C2 .3957(3) -.0118(2) .3059(2) .0490(10) uani 1.000 C3 .2968(3) -.1083(2) .2122(2) .0450(10) uani 1.000 C4 .0027(3) -.1230(2) .1281(2) .0460(10) uani 1.000 C5 -.1153(3) -.0591(2) .1181(2) .0510(10) uani 1.000 C6 -.0926(3) .0601(3) .1688(2) .0540(10) uani 1.000 C7 .0508(3) .1199(2) .2311(2) .0490(10) uani 1.000 C8 .1714(3) .0587(2) .2408(2) .0400(10) uani 1.000 C9 .1477(3) -.0616(2) .1912(2) .0400(10) uani 1.000 C10 .3934(3) -.0935(3) .1102(2) .0630(10) uani 1.000 C11 -.0300(4) -.2536(3) .0718(2) .0640(10) uani 1.000 C12 .4577(3) .2113(2) .2379(2) .0450(10) uani 1.000 C13 .6231(3) .2637(2) .2730(2) .0550(10) uani 1.000 C14 .7225(3) .3515(3) .2098(3) .0700(10) uani 1.000 C15 .6645(4) .3885(3) .1137(3) .0720(10) uani 1.000 C16 .5024(4) .3390(3) .0797(2) .0620(10) uani 1.000 C17 .4021(3) .2516(2) .1412(2) .0500(10) uani 1.000 C18 .7007(3) .2321(3) .3780(2) .0730(10) uani 1.000 C19 .3183(3) .1667(2) .4157(2) .0450(10) uani 1.000 C20 .3657(3) .2959(2) .4427(2) .0580(10) uani 1.000 C21 .3393(4) .3435(3) .5443(3) .0740(10) uani 1.000 C22 .2662(4) .2633(3) .6194(2) .0740(10) uani 1.000 C23 .2136(4) .1354(3) .5928(2) .0750(10) uani 1.000 C24 .2387(4) .0871(3) .4921(2) .0640(10) uani 1.000 C25 .2535(3) -.2425(2) .2519(2) .0470(10) uani 1.000 C26 .1382(3) -.2770(2) .3280(2) .0550(10) uani 1.000 C27 .0935(4) -.3976(3) .3659(2) .0670(10) uani 1.000 C28 .1661(4) -.4864(3) .3300(3) .0790(10) uani 1.000 C29 .2807(5) -.4545(3) .2559(3) .088(2) uani 1.000 C30 .3254(4) -.3337(3) .2165(3) .0710(10) uani 1.000 H1 .5103 .0083 .2960 .049 uiso 1.000 H2 .3745 -.0479 .3750 .049 uiso 1.000 H3 -.2153 -.0988 .0748 .052 uiso 1.000 H4 -.1766 .1016 .1607 .053 uiso 1.000 H5 .0665 .2022 .2671 .049 uiso 1.000 H6 .3323 -.1529 .0527 .063 uiso 1.000 H7 .4123 -.0084 .0874 .063 uiso 1.000 H8 .4961 -.1097 .1266 .063 uiso 1.000 H9 -.1359 -.2777 .0333 .065 uiso 1.000 H10 .0515 -.2521 .0213 .065 uiso 1.000 H11 -.0260 -.3140 .1250 .065 uiso 1.000 H12 .8355 .3879 .2340 .070 uiso 1.000 H13 .7365 .4479 .0712 .072 uiso 1.000 H14 .4591 .3649 .0140 .062 uiso 1.000 H15 .2891 .2170 .1162 .050 uiso 1.000 H16 .6202 .1709 .4139 .072 uiso 1.000 H17 .7879 .1974 .3615 .072 uiso 1.000 H18 .7430 .3081 .4249 .072 uiso 1.000 H19 .4176 .3536 .3906 .057 uiso 1.000 H20 .3733 .4337 .5616 .074 uiso 1.000 H21 .2510 .2962 .6902 .074 uiso 1.000 H22 .1594 .0784 .6447 .075 uiso 1.000 H23 .2002 -.0029 .4746 .064 uiso 1.000 H24 .0880 -.2152 .3551 .055 uiso 1.000 H25 .0114 -.4194 .4171 .067 uiso 1.000 H26 .1370 -.5698 .3571 .078 uiso 1.000 H27 .3312 -.5167 .2303 .089 uiso 1.000 H28 .4065 -.3133 .1645 .071 uiso 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 C1 .0430(10) .0390(10) .0440(10) .0110(10) -.0010(10) .0010(10) C2 .0440(10) .0430(10) .058(2) .0120(10) -.0050(10) .0010(10) C3 .0450(10) .0460(10) .0450(10) .0150(10) .0040(10) .0000(10) C4 .0470(10) .0480(10) .0400(10) .0070(10) .0000(10) .0050(10) C5 .0430(10) .062(2) .0470(10) .0130(10) -.0040(10) .0050(10) C6 .0440(10) .063(2) .058(2) .0220(10) .0030(10) .0120(10) C7 .0490(10) .0470(10) .0520(10) .0160(10) .0060(10) .0060(10) C8 .0400(10) .0380(10) .0420(10) .0110(10) .0040(10) .0050(10) C9 .0420(10) .0410(10) .0380(10) .0100(10) .0060(10) .0070(10) C10 .062(2) .069(2) .064(2) .0230(10) .0200(10) .0050(10) C11 .072(2) .056(2) .057(2) .0110(10) -.0130(10) -.0070(10) C12 .0470(10) .0400(10) .0450(10) .0100(10) .0030(10) -.0010(10) C13 .0510(10) .053(2) .055(2) .0080(10) .0030(10) -.0040(10) C14 .053(2) .064(2) .080(2) -.0030(10) .0110(10) -.003(2) C15 .077(2) .057(2) .073(2) .002(2) .023(2) .0100(10) C16 .072(2) .053(2) .057(2) .0100(10) .0130(10) .0090(10) C17 .0560(10) .0440(10) .0480(10) .0110(10) .0050(10) .0030(10) C18 .049(2) .088(2) .072(2) .0100(10) -.0130(10) -.002(2) C19 .0440(10) .0470(10) .0430(10) .0110(10) .0010(10) .0060(10) C20 .064(2) .049(2) .057(2) .0100(10) .0120(10) .0020(10) C21 .085(2) .063(2) .067(2) .011(2) .017(2) -.015(2) C22 .074(2) .093(2) .050(2) .018(2) .0100(10) -.007(2) C23 .086(2) .084(2) .056(2) .019(2) .019(2) .015(2) C24 .080(2) .056(2) .056(2) .0140(10) .0120(10) .0080(10) C25 .0500(10) .0420(10) .0480(10) .0170(10) -.0050(10) -.0030(10) C26 .063(2) .0430(10) .057(2) .0140(10) .0010(10) .0050(10) C27 .074(2) .049(2) .071(2) .0080(10) -.007(2) .0070(10) C28 .092(2) .047(2) .093(2) .018(2) -.015(2) .011(2) C29 .107(3) .053(2) .116(3) .042(2) .002(2) .001(2) C30 .081(2) .058(2) .084(2) .036(2) .010(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 C1 C2 . . 1.564(3) no C1 C8 . . 1.529(4) no C1 C12 . . 1.543(4) no C1 C19 . . 1.548(3) no C2 C3 . . 1.562(4) no C2 H1 . . .96 no C2 H2 . . .96 no C3 C9 . . 1.522(3) no C3 C10 . . 1.536(4) no C3 C25 . . 1.525(4) no C4 C5 . . 1.391(3) no C4 C9 . . 1.402(4) no C4 C11 . . 1.510(4) no C5 C6 . . 1.383(4) no C5 H3 . . .96 no C6 C7 . . 1.383(4) no C6 H4 . . .96 no C7 C8 . . 1.389(3) no C7 H5 . . .96 no C8 C9 . . 1.387(3) no C10 H6 . . .96 no C10 H7 . . .96 no C10 H8 . . .96 no C11 H9 . . .96 no C11 H10 . . .96 no C11 H11 . . .96 no C12 C13 . . 1.404(4) no C12 C17 . . 1.395(3) no C13 C14 . . 1.392(4) no C13 C18 . . 1.520(4) no C14 C15 . . 1.380(4) no C14 H12 . . .96 no C15 C16 . . 1.372(5) no C15 H13 . . .96 no C16 C17 . . 1.380(4) no C16 H14 . . .96 no C17 H15 . . .96 no C18 H16 . . .96 no C18 H17 . . .96 no C18 H18 . . .96 no C19 C20 . . 1.381(4) no C19 C24 . . 1.388(4) no C20 C21 . . 1.392(4) no C20 H19 . . .96 no C21 C22 . . 1.361(5) no C21 H20 . . .96 no C22 C23 . . 1.366(6) no C22 H21 . . .96 no C23 C24 . . 1.381(4) no C23 H22 . . .96 no C24 H23 . . .96 no C25 C26 . . 1.389(4) no C25 C30 . . 1.387(4) no C26 C27 . . 1.382(4) no C26 H24 . . .96 no C27 C28 . . 1.370(4) no C27 H25 . . .96 no C28 C29 . . 1.364(6) no C28 H26 . . .96 no C29 C30 . . 1.391(5) no C29 H27 . . .96 no C30 H28 . . .96 no