#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/7/7051248.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_7051248 _journal_name_full 'New Journal of Chemistry' _journal_year 2000 _publ_section_title ; Establishing structural repetitivity in systems with interaction interference: crystal engineering in the gem-alkynol family ; _chemical_name_common ; trans-9,10-Diethynyl-9,10-dihydroxy-9,10-dihydroanthracene ; _chemical_melting_point '479-480 K' _chemical_formula_moiety 'C18 H12 O2' _chemical_formula_sum 'C18 H12 O2' _chemical_formula_weight 260.28 _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 8.7684(18) _cell_length_b 8.9558(18) _cell_length_c 10.315(2) _cell_angle_alpha 113.78(3) _cell_angle_beta 102.06(3) _cell_angle_gamma 102.59(3) _cell_volume 682.2(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150 _exptl_crystal_density_diffrn 1.267 _diffrn_ambient_temperature 150 _refine_diff_density_rms 0.053 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2626(3) -0.2681(3) 0.0455(3) 0.0338(5) Uani 1 1 d . . . H1 H 0.290(3) -0.363(3) 0.046(3) 0.048(7) Uiso 1 1 d . . . C2 C 0.3852(3) -0.1105(3) 0.0951(2) 0.0304(5) Uani 1 1 d . . . H2 H 0.500(3) -0.100(3) 0.127(3) 0.035(6) Uiso 1 1 d . . . C3 C 0.3410(2) 0.0283(3) 0.0941(2) 0.0256(4) Uani 1 1 d . . . H3 H 0.427(3) 0.140(3) 0.130(3) 0.034(6) Uiso 1 1 d . . . C4 C 0.1736(2) 0.0129(2) 0.04628(19) 0.0186(4) Uani 1 1 d . . . C5 C 0.1330(2) 0.1706(2) 0.0485(2) 0.0190(4) Uani 1 1 d . . . O1 O 0.21482(17) 0.31803(17) 0.19720(15) 0.0275(3) Uani 1 1 d . . . HA H 0.194(4) 0.276(4) 0.269(4) 0.087(11) Uiso 1 1 d . . . C6 C 0.2069(2) 0.2237(2) -0.0505(2) 0.0249(4) Uani 1 1 d . . . C7 C 0.2679(3) 0.2669(3) -0.1283(3) 0.0334(5) Uani 1 1 d . . . H7 H 0.317(3) 0.304(3) -0.195(3) 0.053(8) Uiso 1 1 d . . . C8 C -0.0513(2) 0.1439(2) 0.0007(2) 0.0197(4) Uani 1 1 d . . . C9 C -0.0974(3) 0.2856(3) 0.0023(2) 0.0282(4) Uani 1 1 d . . . H9 H -0.006(3) 0.396(3) 0.043(3) 0.035(6) Uiso 1 1 d . . . C21 C 0.8055(3) 0.2958(3) 0.3612(3) 0.0363(5) Uani 1 1 d . . . H21 H 0.889(3) 0.274(3) 0.314(3) 0.048(7) Uiso 1 1 d . . . C22 C 0.7475(3) 0.4286(3) 0.3655(2) 0.0301(4) Uani 1 1 d . . . H22 H 0.791(3) 0.500(3) 0.320(3) 0.034(6) Uiso 1 1 d . . . C23 C 0.6262(2) 0.4628(2) 0.4319(2) 0.0206(4) Uani 1 1 d . . . C24 C 0.5697(2) 0.6133(2) 0.4337(2) 0.0205(4) Uani 1 1 d . . . O2 O 0.51293(18) 0.59111(18) 0.28344(15) 0.0262(3) Uani 1 1 d . . . HB H 0.418(4) 0.502(4) 0.234(3) 0.058(8) Uiso 1 1 d . . . C25 C 0.7171(2) 0.7758(2) 0.5189(2) 0.0246(4) Uani 1 1 d . . . C26 C 0.8354(3) 0.9037(3) 0.5925(2) 0.0332(5) Uani 1 1 d . . . H26 H 0.931(3) 1.003(3) 0.652(3) 0.044(7) Uiso 1 1 d . . . C27 C 0.4359(2) 0.6393(2) 0.5062(2) 0.0206(4) Uani 1 1 d . . . C28 C 0.3738(3) 0.7721(3) 0.5092(2) 0.0292(4) Uani 1 1 d . . . H28 H 0.416(3) 0.840(3) 0.462(3) 0.039(6) Uiso 1 1 d . . . C29 C 0.2540(3) 0.8040(3) 0.5739(3) 0.0357(5) Uani 1 1 d . . . H29 H 0.210(3) 0.896(3) 0.575(3) 0.043(7) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0370(12) 0.0332(11) 0.0436(13) 0.0243(10) 0.0150(10) 0.0206(10) C2 0.0229(10) 0.0411(12) 0.0342(11) 0.0197(10) 0.0107(9) 0.0183(9) C3 0.0178(9) 0.0294(10) 0.0269(10) 0.0117(8) 0.0082(8) 0.0056(8) C4 0.0201(9) 0.0208(9) 0.0179(8) 0.0104(7) 0.0090(7) 0.0069(7) C5 0.0187(8) 0.0169(8) 0.0191(8) 0.0082(7) 0.0061(7) 0.0023(7) O1 0.0285(7) 0.0220(7) 0.0230(7) 0.0066(6) 0.0049(6) 0.0032(6) C6 0.0234(10) 0.0235(9) 0.0282(10) 0.0133(8) 0.0082(8) 0.0066(8) C7 0.0369(12) 0.0368(12) 0.0427(13) 0.0271(10) 0.0226(10) 0.0164(10) C8 0.0198(9) 0.0213(9) 0.0227(9) 0.0133(7) 0.0098(7) 0.0072(7) C9 0.0294(11) 0.0238(10) 0.0374(12) 0.0185(9) 0.0126(9) 0.0104(8) C21 0.0322(12) 0.0404(12) 0.0397(13) 0.0165(10) 0.0184(10) 0.0168(10) C22 0.0263(10) 0.0353(11) 0.0316(11) 0.0173(9) 0.0149(9) 0.0077(9) C23 0.0195(9) 0.0204(9) 0.0192(9) 0.0087(7) 0.0058(7) 0.0036(7) C24 0.0209(9) 0.0234(9) 0.0193(9) 0.0133(7) 0.0073(7) 0.0043(7) O2 0.0263(7) 0.0299(7) 0.0208(7) 0.0160(6) 0.0051(6) 0.0012(6) C25 0.0255(10) 0.0277(10) 0.0234(9) 0.0158(8) 0.0084(8) 0.0062(8) C26 0.0310(11) 0.0320(11) 0.0307(11) 0.0166(9) 0.0058(9) 0.0005(9) C27 0.0205(9) 0.0211(9) 0.0187(9) 0.0095(7) 0.0060(7) 0.0043(7) C28 0.0317(11) 0.0272(10) 0.0315(11) 0.0167(9) 0.0103(9) 0.0099(9) C29 0.0339(12) 0.0326(11) 0.0418(13) 0.0159(10) 0.0118(10) 0.0174(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C9 1.381(3) 2 yes C1 C2 1.391(3) . yes C1 H1 0.94(3) . yes C2 C3 1.383(3) . yes C2 H2 0.96(2) . yes C3 C4 1.404(3) . yes C3 H3 0.98(2) . yes C4 C8 1.391(2) 2 yes C4 C5 1.523(2) . yes C5 O1 1.450(2) . yes C5 C6 1.491(3) . yes C5 C8 1.522(2) . yes O1 HA 0.99(3) . yes C6 C7 1.191(3) . yes C7 H7 1.01(3) . yes C8 C4 1.391(2) 2 yes C8 C9 1.408(3) . yes C9 C1 1.381(3) 2 yes C9 H9 0.99(2) . yes C21 C22 1.380(3) . yes C21 C29 1.394(3) 2_666 yes C21 H21 0.97(3) . yes C22 C23 1.404(3) . yes C22 H22 0.99(2) . yes C23 C27 1.393(2) 2_666 yes C23 C24 1.529(3) . yes C24 O2 1.440(2) . yes C24 C25 1.494(3) . yes C24 C27 1.529(3) . yes O2 HB 0.89(3) . yes C25 C26 1.190(3) . yes C26 H26 0.94(3) . yes C27 C23 1.393(2) 2_666 yes C27 C28 1.403(3) . yes C28 C29 1.379(3) . yes C28 H28 0.98(2) . yes C29 C21 1.394(3) 2_666 yes C29 H29 0.98(2) . yes _cod_database_code 7051248