#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/46/2014698.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_2014698 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first o193 _journal_page_last o194 _publ_section_title ; 1,4-Bis(p-tolylethynyl)benzene ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Filatov, Alexander S.' 'Petrukhina, Marina A.' _chemical_formula_moiety 'C24 H18' _chemical_formula_sum 'C24 H18' _chemical_formula_iupac 'C24 H18' _chemical_formula_weight 306.38 _chemical_melting_point '493' _symmetry_cell_setting monoclinic 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 14.5478(11) _cell_length_b 4.9229(4) _cell_length_c 11.3006(9) _cell_angle_alpha 90 _cell_angle_beta 100.7110(10) _cell_angle_gamma 90 _cell_volume 795.22(11) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.280 _diffrn_ambient_temperature 173(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_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 0.56240(9) 1.3946(2) 0.17290(11) 0.0257(3) Uani d . 1 . . C C2 0.63033(7) 1.1809(2) 0.14793(10) 0.0196(3) Uani d . 1 . . C C3 0.62640(8) 1.0805(2) 0.03184(10) 0.0237(3) Uani d . 1 . . C C4 0.69990(8) 1.0812(2) 0.23902(10) 0.0223(3) Uani d . 1 . . C C5 0.68910(8) 0.8862(2) 0.00720(10) 0.0237(3) Uani d . 1 . . C C6 0.76300(8) 0.8860(2) 0.21554(10) 0.0222(3) Uani d . 1 . . C C7 0.75825(7) 0.7849(2) 0.09897(10) 0.0203(3) Uani d . 1 . . C C8 0.82239(8) 0.5801(2) 0.07380(9) 0.0216(3) Uani d . 1 . . C C9 0.87491(7) 0.4075(2) 0.05173(9) 0.0212(3) Uani d . 1 . . C C10 0.93817(7) 0.2014(2) 0.02552(9) 0.0195(3) Uani d . 1 . . C C11 0.93330(8) 0.1070(2) -0.09229(10) 0.0218(3) Uani d . 1 . . C C12 1.00581(8) 0.0917(2) 0.11751(10) 0.0220(3) Uani d . 1 . . C H1A 0.5877(13) 1.579(4) 0.1600(16) 0.076(6) Uiso d . 1 . . H H1B 0.5533(11) 1.389(3) 0.2561(17) 0.071(5) Uiso d . 1 . . H H1C 0.5001(12) 1.375(4) 0.1205(16) 0.071(5) Uiso d . 1 . . H H3 0.5775(9) 1.142(3) -0.0349(12) 0.035(4) Uiso d . 1 . . H H4 0.7049(9) 1.152(2) 0.3221(12) 0.033(3) Uiso d . 1 . . H H5 0.6839(8) 0.818(3) -0.0762(12) 0.033(3) Uiso d . 1 . . H H6 0.8107(9) 0.821(3) 0.2801(12) 0.034(3) Uiso d . 1 . . H H11 0.8859(9) 0.180(3) -0.1569(11) 0.031(3) Uiso d . 1 . . H H12 1.0106(8) 0.154(2) 0.2018(11) 0.030(3) Uiso d . 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 0.0272(7) 0.0222(7) 0.0298(7) 0.0051(5) 0.0106(5) 0.0005(5) C2 0.0213(6) 0.0160(5) 0.0233(6) -0.0003(4) 0.0085(4) 0.0013(4) C3 0.0235(6) 0.0250(6) 0.0223(6) 0.0041(4) 0.0034(5) 0.0027(5) C4 0.0256(6) 0.0213(6) 0.0207(6) 0.0002(4) 0.0058(5) -0.0025(5) C5 0.0274(6) 0.0242(6) 0.0204(6) 0.0021(5) 0.0064(5) -0.0023(4) C6 0.0214(6) 0.0217(6) 0.0227(6) 0.0025(4) 0.0018(5) 0.0012(4) C7 0.0205(6) 0.0162(5) 0.0259(6) 0.0000(4) 0.0082(5) 0.0001(4) C8 0.0217(6) 0.0196(6) 0.0243(6) -0.0009(4) 0.0063(5) 0.0003(4) C9 0.0207(6) 0.0193(6) 0.0244(6) -0.0005(4) 0.0062(5) -0.0001(4) C10 0.0182(5) 0.0164(6) 0.0253(6) -0.0004(4) 0.0075(4) 0.0000(4) C11 0.0210(6) 0.0212(6) 0.0229(6) 0.0020(4) 0.0034(5) 0.0018(4) C12 0.0238(6) 0.0213(6) 0.0216(6) -0.0005(4) 0.0063(5) -0.0018(4) 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 C1 C2 . 1.5054(15) y C1 H1A . 1.000(18) no C1 H1B . 0.974(18) no C1 H1C . 0.990(18) no C2 C4 . 1.3921(15) no C2 C3 . 1.3932(15) no C3 C5 . 1.3853(15) no C3 H3 . 0.984(13) no C4 C6 . 1.3883(15) no C4 H4 . 0.991(13) no C5 C7 . 1.3958(15) no C5 H5 . 0.989(13) no C6 C7 . 1.3978(15) no C6 H6 . 0.964(13) no C7 C8 . 1.4378(14) y C8 C9 . 1.1992(15) y C9 C10 . 1.4372(14) y C10 C11 . 1.3995(15) no C10 C12 . 1.4002(15) no C11 C12 3_755 1.3842(15) no C11 H11 . 0.975(13) no C12 C11 3_755 1.3842(15) no C12 H12 . 0.992(12) no _cod_database_code 2014698