#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010308.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_2010308 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1994 _journal_volume 50 _journal_page_first 1992 _journal_page_last 1995 _publ_section_title ; 5-Bromo-12-phenyltetracene ; loop_ _publ_author_name 'Conole, G.' 'O'Donovan, G.J.' 'Shepherd, M.K.' _chemical_formula_moiety 'C24 H15 Br1' _chemical_formula_sum 'C24 H15 Br' _[local]_cod_chemical_formula_sum_orig 'C24 H15 Br1' _chemical_formula_weight 383.29 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _cell_length_a 12.118(3) _cell_length_b 13.723(3) _cell_length_c 11.807(2) _cell_angle_alpha 101.64(2) _cell_angle_beta 119.22(4) _cell_angle_gamma 87.420(10) _cell_volume 1675.1(9) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.52 _refine_ls_R_factor_obs 0.0564 _refine_ls_wR_factor_obs 0.0552 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Br(1) -.07823(7) .20481(6) .22919(8) .0661(6) C(1) .3952(7) .1008(5) .4300(7) .051(4) C(2) .4033(7) .1255(6) .5516(7) .059(5) C(3) .2979(8) .1622(6) .5613(7) .067(6) C(4) .1889(7) .1738(5) .4566(7) .057(5) C(4a) .1751(6) .1481(5) .3262(6) .045(4) C(5) .0634(6) .1584(4) .2125(6) .043(4) C(5a) .0523(6) .1356(5) .0857(6) .043(4) C(6) -.0562(6) .1523(5) -.0282(7) .047(4) C(6a) -.0661(6) .1276(5) -.1530(7) .044(4) C(7) -.1777(7) .1423(5) -.2688(8) .056(5) C(8) -.1838(8) .1159(6) -.3896(8) .062(6) C(9) -.0783(8) .0802(6) -.4003(7) .067(6) C(10) .0284(7) .0673(5) -.2929(8) .059(5) C(10a) .0393(6) .0896(5) -.1655(6) .043(4) C(11) .1472(6) .0756(5) -.0536(7) .048(4) C(11a) .1591(6) .0980(4) .0743(7) .042(4) C(12) .2734(6) .0850(4) .1885(6) .039(4) C(12a) .2823(6) .1117(5) .3137(7) .046(4) Br(2) .21672(7) .31967(6) -.16543(7) .0531(5) C(21) .4754(6) .3922(5) .3587(6) .047(4) C(22) .3639(7) .3770(5) .3549(7) .062(5) C(23) .2495(7) .3561(5) .2350(8) .059(5) C(24) .2508(6) .3470(5) .1190(7) .051(5) C(24a) .3645(6) .3606(4) .1152(6) .037(4) C(25) .3691(6) .3523(4) -.0029(6) .038(4) C(25a) .4811(6) .3680(4) -.0040(6) .035(4) C(26) .4871(6) .3626(4) -.1218(6) .043(4) C(26a) .6002(7) .3760(5) -.1195(6) .046(4) C(27) .6062(8) .3698(5) -.2400(7) .060(5) C(28) .7184(9) .3840(6) -.2323(8) .075(6) C(29) .8308(8) .4015(6) -.1144(9) .071(6) C(210) .8303(7) .4065(5) .0014(7) .057(5) C(210a) .7154(6) .3943(4) .0026(7) .047(4) C(211) .7105(6) .3997(5) .1180(6) .043(4) C(211a) .5972(6) .3879(4) .1192(6) .035(4) C(212) .5943(6) .3957(4) .2409(6) .035(4) C(212a) .4811(6) .3829(4) .2372(6) .038(4) C(13) .3824(6) .0452(5) .1752(6) .040(2) C(14) .3796(6) -.0545(5) .1186(7) .051(2) C(15) .4813(7) -.0944(5) .1095(7) .058(2) C(16) .5878(7) -.0355(6) .1575(8) .065(2) C(17) .5933(7) .0604(6) .2086(8) .065(2) C(18) .4913(6) .1042(5) .2196(7) .054(2) C(213) .7152(6) .4167(4) .3680(6) .0380(10) C(214) .7722(6) .5114(5) .4272(7) .048(2) C(215) .8831(7) .5292(5) .5467(7) .057(2) C(216) .9386(6) .4544(5) .6104(7) .055(2) C(217) .8841(7) .3600(5) .5557(7) .061(2) C(218) .7732(6) .3402(5) .4354(7) .049(2) H(1) .4659 .0767 .4313 ? H(2) .4909 .1175 .6254 ? H(3) .2861 .1769 .6216 ? H(4) .0961 .1987 .4354 ? H(6) -.1312 .1779 -.0172 ? H(7) -.2582 .1653 -.2753 ? H(8) -.2654 .1262 -.4494 ? H(9) -.0977 .0627 -.5158 ? H(10) .1145 .0530 -.2850 ? H(11) .2083 .0607 -.0502 ? H(14) .3123 -.0927 .0842 ? H(15) .4943 -.1786 .0768 ? H(16) .6626 -.0809 .1404 ? H(17) .6722 .1102 .2527 ? H(18) .4863 .1812 .2591 ? H(21) .5644 .4050 .4383 ? H(22) .3844 .4022 .4321 ? H(23) .1696 .3525 .2475 ? H(24) .1663 .3374 .0301 ? H(26) .4118 .3616 -.1948 ? H(27) .5296 .3628 -.2940 ? H(28) .7166 .3786 -.3058 ? H(29) .9003 .4040 -.1074 ? H(210) .9052 .4143 .0728 ? H(211) .7720 .4107 .1803 ? H(214) .7213 .5536 .3759 ? H(215) .9062 .6053 .5872 ? H(216) .9715 .4575 .7010 ? H(217) .9207 .2948 .5824 ? H(218) .7263 .2732 .3980 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Br(1) C(5) 1.889(8) yes C(1) C(2) 1.362(13) yes C(1) C(12a) 1.419(8) yes C(2) C(3) 1.400(14) yes C(3) C(4) 1.328(10) yes C(4) C(4a) 1.435(12) yes C(4a) C(5) 1.393(8) yes C(4a) C(12a) 1.432(12) yes C(5) C(5a) 1.406(11) yes C(5a) C(6) 1.400(8) yes C(5a) C(11a) 1.429(11) yes C(6) C(6a) 1.389(12) yes C(6a) C(7) 1.422(9) yes C(6a) C(10a) 1.420(11) yes C(7) C(8) 1.364(14) yes C(8) C(9) 1.403(15) yes C(9) C(10) 1.335(10) yes C(10) C(10a) 1.414(12) yes C(10a) C(11) 1.373(8) yes C(11) C(11a) 1.414(12) yes C(11a) C(12) 1.421(8) yes C(12) C(12a) 1.401(11) yes C(12) C(13) 1.474(11) yes C(13) C(14) 1.391(9) yes C(13) C(18) 1.386(10) yes C(14) C(15) 1.369(12) yes C(15) C(16) 1.355(11) yes C(16) C(17) 1.323(11) yes C(17) C(18) 1.402(13) yes Br(2) C(25) 1.887(5) yes C(21) C(22) 1.354(13) yes C(21) C(212a) 1.450(12) yes C(22) C(23) 1.401(9) yes C(23) C(24) 1.358(14) yes C(24) C(24a) 1.422(12) yes C(24a) C(25) 1.405(12) yes C(24a) C(212a) 1.428(7) yes C(25) C(25a) 1.391(11) yes C(25a) C(26) 1.415(12) yes C(25a) C(211a) 1.430(7) yes C(26) C(26a) 1.377(12) yes C(26a) C(27) 1.444(13) yes C(26a) C(210a) 1.419(8) yes C(27) C(28) 1.339(16) yes C(28) C(29) 1.376(10) yes C(29) C(210) 1.357(15) yes C(210) C(210a) 1.417(13) yes C(210a) C(211) 1.380(12) yes C(211) C(211a) 1.396(11) yes C(211a) C(212) 1.437(11) yes C(212) C(212a) 1.369(11) yes C(212) C(213) 1.482(7) yes C(213) C(214) 1.378(9) yes C(213) C(218) 1.398(10) yes C(214) C(215) 1.377(8) yes C(215) C(216) 1.352(11) yes C(216) C(217) 1.362(10) yes C(217) C(218) 1.383(8) yes _cod_database_code 2010308