#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/69/2006921.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_2006921 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 73 _journal_page_last 77 _publ_section_title ; Exclusivity of the sp Rotamers of 9-(o-tert-Butylphenyl)fluorene and 9-(o-tert-Butylphenyl)-9-fluorenol in Solution and the Crystalline State ; loop_ _publ_author_name 'Robinson, Paul D.' 'Hou, Yuqing' 'Lutfi, Hisham G.' 'Meyers, Cal Y.' _chemical_formula_moiety 'C23 H22' _chemical_formula_sum 'C23 H22' _chemical_formula_weight 298.43 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 10.7211(11) _cell_length_b 15.186(2) _cell_length_c 10.4816(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1706.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.162 _diffrn_ambient_temperature 296 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 C1 .1628(3) .8163(2) -.0479(2) .0462(6) Uani d . 1 . C C2 .1554(3) .7996(2) -.1779(3) .0568(7) Uani d . 1 . C C3 .0458(3) .8144(2) -.2444(3) .0614(8) Uani d . 1 . C C4 -.0598(3) .8448(2) -.1825(2) .0540(7) Uani d . 1 . C C4a -.0534(2) .8611(2) -.0519(2) .0414(6) Uani d . 1 . C C4b -.1492(2) .88965(15) .0383(2) .0401(5) Uani d . 1 . C C5 -.2738(2) .9122(2) .0198(3) .0502(7) Uani d . 1 . C C6 -.3457(3) .9350(2) .1236(3) .0568(7) Uani d . 1 . C C7 -.2951(3) .9349(2) .2452(3) .0561(7) Uani d . 1 . C C8 -.1708(3) .9133(2) .2649(3) .0473(6) Uani d . 1 . C C8a -.0979(2) .89139(14) .1611(2) .0376(5) Uani d . 1 . C C9 .0414(2) .86975(15) .1549(2) .0360(5) Uani d . 1 . C C9a .0580(2) .84675(14) .0144(2) .0376(5) Uani d . 1 . C C1' .0857(2) .79835(14) .2470(2) .0348(5) Uani d . 1 . C C2' .1737(2) .8100(2) .3451(2) .0373(5) Uani d . 1 . C C3' .2016(3) .7357(2) .4191(2) .0503(7) Uani d . 1 . C C4' .1488(3) .6545(2) .3983(3) .0551(7) Uani d . 1 . C C5' .0637(3) .6441(2) .3022(3) .0518(7) Uani d . 1 . C C6' .0325(2) .7153(2) .2278(2) .0451(6) Uani d . 1 . C C7' .2400(2) .8985(2) .3728(2) .0450(6) Uani d . 1 . C C8' .3319(3) .8912(2) .4850(3) .0748(10) Uani d . 1 . C C9' .3186(3) .9273(2) .2579(3) .0645(8) Uani d . 1 . C C10' .1446(3) .9690(2) .4115(3) .0613(8) Uani d . 1 . C H1 .2369 .8071 -.0037 .055 Uiso calc R 1 . H H2 .2250 .7782 -.2209 .068 Uiso calc R 1 . H H3 .0431 .8037 -.3317 .074 Uiso calc R 1 . H H4 -.1335 .8542 -.2272 .065 Uiso calc R 1 . H H5 -.3081 .9119 -.0617 .060 Uiso calc R 1 . H H6 -.4288 .9505 .1119 .068 Uiso calc R 1 . H H7 -.3451 .9496 .3145 .067 Uiso calc R 1 . H H8 -.1372 .9135 .3467 .057 Uiso calc R 1 . H H9 .086(2) .922(2) .171(2) .037(6) Uiso d . 1 . H H3' .2585 .7416 .4855 .060 Uiso calc R 1 . H H4' .1707 .6069 .4493 .066 Uiso calc R 1 . H H5' .0274 .5895 .2874 .062 Uiso calc R 1 . H H6' -.0257 .7081 .1629 .054 Uiso calc R 1 . H H8'a .2872 .8759 .5612 .112 Uiso calc R 1 . H H8'b .3732 .9467 .4972 .112 Uiso calc R 1 . H H8'c .3927 .8465 .4668 .112 Uiso calc R 1 . H H9'a .2651 .9372 .1859 .097 Uiso calc R 1 . H H9'b .3779 .8821 .2376 .097 Uiso calc R 1 . H H9'c .3621 .9808 .2783 .097 Uiso calc R 1 . H H10'a .1045 .9517 .4895 .092 Uiso calc R 1 . H H10'b .0832 .9751 .3455 .092 Uiso calc R 1 . H H10'c .1864 1.0242 .4239 .092 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 C1 .0452(14) .0476(13) .0458(14) .0016(13) .0012(13) .0054(12) C2 .067(2) .0503(15) .053(2) .005(2) .015(2) .0007(13) C3 .085(2) .060(2) .0389(13) .001(2) .003(2) -.0046(14) C4 .066(2) .0531(15) .0425(13) .0009(15) -.0111(14) -.0019(12) C4a .0473(14) .0372(12) .0395(12) -.0034(11) -.0080(12) .0026(10) C4b .0391(13) .0357(11) .0454(13) -.0014(11) -.0072(12) .0005(11) C5 .0443(15) .0527(15) .054(2) -.0010(13) -.0143(13) .0082(13) C6 .0369(13) .060(2) .073(2) .0093(13) -.001(2) .010(2) C7 .0473(15) .060(2) .061(2) .0079(13) .010(2) .002(2) C8 .0506(15) .0483(13) .0429(14) .0036(13) -.0016(13) -.0037(12) C8a .0382(12) .0327(11) .0420(13) .0002(10) -.0071(11) -.0005(11) C9 .0381(12) .0336(11) .0363(11) -.0035(10) -.0063(11) .0012(10) C9a .0431(13) .0317(11) .0381(12) -.0026(10) -.0031(11) .0029(10) C1' .0344(11) .0370(11) .0329(11) .0004(10) .0029(10) .0029(10) C2' .0331(11) .0455(12) .0333(11) .0056(11) .0029(10) .0028(10) C3' .052(2) .059(2) .0405(13) .0128(14) .0015(13) .0123(12) C4' .065(2) .0478(15) .052(2) .0132(14) .017(2) .0195(13) C5' .061(2) .0363(12) .058(2) -.0032(13) .0210(15) .0038(12) C6' .0467(14) .0440(13) .0444(14) -.0041(11) .0043(13) .0010(11) C7' .0427(13) .0536(14) .0388(13) -.0035(12) -.0117(12) .0017(12) C8' .072(2) .086(2) .066(2) -.010(2) -.035(2) -.001(2) C9' .051(2) .075(2) .067(2) -.023(2) -.004(2) .006(2) C10' .067(2) .056(2) .061(2) -.002(2) -.013(2) -.0137(14) 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 C9 H9 . .95(2) yes C9 C8a . 1.530(3) yes C9 C9a . 1.525(3) yes C9 C1' . 1.528(3) yes C2' C1' . 1.407(3) yes C2' C7' . 1.548(3) yes C2' C3' . 1.402(3) yes C1 C9a . 1.380(4) no C1 C2 . 1.388(4) no C1' C6' . 1.399(3) no C2 C3 . 1.385(4) no C3 C4 . 1.384(4) no C3' C4' . 1.373(4) no C4 C4a . 1.393(3) no C4b C5 . 1.393(4) no C4b C8a . 1.400(3) no C4b C4a . 1.462(4) no C4a C9a . 1.398(3) no C4' C5' . 1.368(4) no C5 C6 . 1.377(4) no C5' C6' . 1.374(4) no C6 C7 . 1.385(4) no C7 C8 . 1.388(4) no C7' C9' . 1.533(4) no C7' C10' . 1.535(4) no C7' C8' . 1.539(4) no C8a C8 . 1.380(4) no C8' H8'a . .96 no C8' H8'b . .96 no C8' H8'c . .96 no C9' H9'a . .96 no C9' H9'b . .96 no C9' H9'c . .96 no C10' H10'a . .96 no C10' H10'b . .96 no C10' H10'c . .96 no C5' H5' . .93 no C1 H1 . .93 no C2 H2 . .93 no C6' H6' . .93 no C4 H4 . .93 no C4' H4' . .93 no C3 H3 . .93 no C3' H3' . .93 no C6 H6 . .93 no C5 H5 . .93 no C7 H7 . .93 no C8 H8 . .93 no _cod_database_code 2006921