#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/7/7051249.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_7051249 _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-1,4-Diethynyl-1,4-dihydroxy-1,4-dihydronaphthalene ; _chemical_melting_point '407 K' _chemical_formula_moiety 'C14 H10 O2' _chemical_formula_sum 'C14 H10 O2' _chemical_formula_weight 210.22 _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/c' 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 10.8247(3) _cell_length_b 22.6384(8) _cell_length_c 10.4783(3) _cell_angle_alpha 90.00 _cell_angle_beta 118.1850(10) _cell_angle_gamma 90.00 _cell_volume 2263.28(12) _cell_formula_units_Z 8 _cell_measurement_temperature 150 _exptl_crystal_density_diffrn 1.234 _diffrn_ambient_temperature 150 _refine_diff_density_rms 0.063 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 0.6057(2) 0.16584(9) 0.0655(2) 0.0358(5) Uani 1 1 d . . . H1 H 0.703(2) 0.1669(8) 0.105(2) 0.028(5) Uiso 1 1 d . . . C2 C 0.48196(19) 0.16350(8) 0.01449(19) 0.0278(4) Uani 1 1 d . . . C3 C 0.32622(18) 0.16012(8) -0.05833(17) 0.0237(4) Uani 1 1 d . . . O1 O 0.28541(14) 0.17313(6) 0.05084(13) 0.0305(3) Uani 1 1 d . . . H1A H 0.192(2) 0.1761(8) 0.008(2) 0.031(5) Uiso 1 1 d . . . C4 C 0.28267(17) 0.09749(8) -0.11667(17) 0.0229(4) Uani 1 1 d . . . C5 C 0.3303(2) 0.05028(8) -0.0182(2) 0.0317(4) Uani 1 1 d . . . H5 H 0.387(2) 0.0605(9) 0.086(2) 0.036(5) Uiso 1 1 d . . . C6 C 0.2980(2) -0.00698(9) -0.0650(2) 0.0390(5) Uani 1 1 d . . . H6 H 0.339(2) -0.0405(9) 0.004(3) 0.041(6) Uiso 1 1 d . . . C7 C 0.2183(2) -0.01898(9) -0.2132(2) 0.0397(5) Uani 1 1 d . . . H7 H 0.198(2) -0.0609(11) -0.241(3) 0.050(7) Uiso 1 1 d . . . C8 C 0.1701(2) 0.02680(9) -0.3109(2) 0.0330(4) Uani 1 1 d . . . H8 H 0.112(2) 0.0179(9) -0.413(3) 0.039(6) Uiso 1 1 d . . . C9 C 0.19988(17) 0.08572(7) -0.26428(17) 0.0229(4) Uani 1 1 d . . . C10 C 0.13988(18) 0.13488(8) -0.37732(17) 0.0249(4) Uani 1 1 d . . . C11 C -0.01601(19) 0.13251(8) -0.44756(18) 0.0288(4) Uani 1 1 d . . . C12 C -0.1393(2) 0.13167(9) -0.4965(2) 0.0365(5) Uani 1 1 d . . . H12 H -0.238(3) 0.1306(10) -0.533(3) 0.047(7) Uiso 1 1 d . . . O2 O 0.17743(15) 0.12550(6) -0.49066(13) 0.0327(3) Uani 1 1 d . . . H1B H 0.276(3) 0.1259(10) -0.448(3) 0.054(7) Uiso 1 1 d . . . C13 C 0.18568(19) 0.19571(8) -0.31458(19) 0.0281(4) Uani 1 1 d . . . H13 H 0.149(2) 0.2288(10) -0.382(3) 0.048(6) Uiso 1 1 d . . . C14 C 0.26793(19) 0.20682(8) -0.17528(19) 0.0275(4) Uani 1 1 d . . . H14 H 0.2925(19) 0.2480(9) -0.146(2) 0.027(5) Uiso 1 1 d . . . C21 C 0.0004(2) 0.15781(10) 0.1815(2) 0.0379(5) Uani 1 1 d . . . H21 H 0.044(3) 0.1561(11) 0.293(3) 0.068(8) Uiso 1 1 d . . . C22 C -0.05315(18) 0.16146(8) 0.05225(19) 0.0282(4) Uani 1 1 d . . . C23 C -0.11749(17) 0.16598(8) -0.10767(18) 0.0248(4) Uani 1 1 d . . . O21 O -0.00582(14) 0.18835(6) -0.13431(15) 0.0325(3) Uani 1 1 d . . . H2A H -0.036(3) 0.1888(14) -0.230(4) 0.090(10) Uiso 1 1 d . . . C24 C -0.16527(17) 0.10569(8) -0.17697(17) 0.0234(4) Uani 1 1 d . . . C25 C -0.0664(2) 0.06005(9) -0.1399(2) 0.0312(4) Uani 1 1 d . . . H25 H 0.032(2) 0.0682(9) -0.079(2) 0.036(6) Uiso 1 1 d . . . C26 C -0.1044(2) 0.00488(9) -0.2001(2) 0.0384(5) Uani 1 1 d . . . H26 H -0.039(3) -0.0254(10) -0.178(3) 0.045(6) Uiso 1 1 d . . . C27 C -0.2444(2) -0.00721(10) -0.2976(2) 0.0413(5) Uani 1 1 d . . . H27 H -0.267(2) -0.0479(10) -0.337(3) 0.045(6) Uiso 1 1 d . . . C28 C -0.3427(2) 0.03720(9) -0.3345(2) 0.0360(5) Uani 1 1 d . . . H28 H -0.442(3) 0.0287(10) -0.397(3) 0.052(7) Uiso 1 1 d . . . C29 C -0.30452(18) 0.09391(8) -0.27648(18) 0.0251(4) Uani 1 1 d . . . C30 C -0.41771(18) 0.14099(8) -0.32551(18) 0.0262(4) Uani 1 1 d . . . C31 C -0.48351(19) 0.14777(9) -0.48569(19) 0.0300(4) Uani 1 1 d . . . C32 C -0.5363(2) 0.15364(10) -0.6138(2) 0.0382(5) Uani 1 1 d . . . H32 H -0.582(3) 0.1582(13) -0.720(4) 0.084(9) Uiso 1 1 d . . . O22 O -0.53108(14) 0.12168(7) -0.29872(16) 0.0354(3) Uani 1 1 d . . . H2B H -0.500(3) 0.1227(12) -0.214(3) 0.065(9) Uiso 1 1 d . . . C33 C -0.3652(2) 0.20015(9) -0.25591(19) 0.0293(4) Uani 1 1 d . . . H33 H -0.436(2) 0.2292(10) -0.285(2) 0.042(6) Uiso 1 1 d . . . C34 C -0.2337(2) 0.21101(8) -0.15949(19) 0.0285(4) Uani 1 1 d . . . H34 H -0.208(2) 0.2508(10) -0.123(3) 0.046(6) 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 0.0271(10) 0.0463(12) 0.0301(10) -0.0069(8) 0.0103(8) -0.0026(8) C2 0.0315(10) 0.0308(10) 0.0195(8) -0.0043(7) 0.0109(7) 0.0003(7) C3 0.0254(9) 0.0316(9) 0.0151(8) -0.0025(6) 0.0105(7) 0.0008(7) O1 0.0276(7) 0.0480(8) 0.0154(6) -0.0054(5) 0.0097(5) 0.0047(6) C4 0.0213(8) 0.0301(9) 0.0165(8) 0.0001(6) 0.0083(7) 0.0009(7) C5 0.0328(10) 0.0371(11) 0.0227(9) 0.0050(8) 0.0110(8) 0.0037(8) C6 0.0400(12) 0.0349(11) 0.0399(12) 0.0115(9) 0.0170(10) 0.0056(9) C7 0.0411(12) 0.0287(11) 0.0457(12) -0.0040(9) 0.0177(10) -0.0025(8) C8 0.0328(10) 0.0360(11) 0.0273(10) -0.0085(8) 0.0117(8) -0.0035(8) C9 0.0209(8) 0.0306(9) 0.0170(7) -0.0008(6) 0.0087(7) -0.0004(7) C10 0.0251(9) 0.0366(10) 0.0119(7) 0.0015(7) 0.0079(7) 0.0017(7) C11 0.0288(10) 0.0401(11) 0.0167(8) 0.0029(7) 0.0102(7) 0.0013(8) C12 0.0298(11) 0.0525(13) 0.0253(10) 0.0041(8) 0.0114(9) 0.0023(9) O2 0.0266(7) 0.0588(9) 0.0137(6) -0.0003(5) 0.0103(5) 0.0012(6) C13 0.0298(10) 0.0306(10) 0.0241(9) 0.0076(7) 0.0129(8) 0.0024(7) C14 0.0297(10) 0.0255(9) 0.0247(9) 0.0002(7) 0.0108(8) -0.0001(7) C21 0.0372(11) 0.0505(13) 0.0206(9) 0.0001(8) 0.0093(8) -0.0048(9) C22 0.0247(9) 0.0362(10) 0.0201(8) 0.0000(7) 0.0077(7) -0.0035(7) C23 0.0218(8) 0.0352(10) 0.0168(8) 0.0016(7) 0.0085(7) -0.0028(7) O21 0.0285(7) 0.0470(8) 0.0231(7) 0.0039(6) 0.0131(6) -0.0070(6) C24 0.0239(9) 0.0311(9) 0.0151(7) 0.0049(6) 0.0091(7) 0.0015(7) C25 0.0275(10) 0.0411(11) 0.0250(9) 0.0078(8) 0.0124(8) 0.0040(8) C26 0.0474(13) 0.0352(11) 0.0367(11) 0.0095(9) 0.0233(10) 0.0119(9) C27 0.0569(14) 0.0325(11) 0.0358(11) -0.0042(9) 0.0228(10) 0.0001(10) C28 0.0383(11) 0.0388(11) 0.0260(10) -0.0047(8) 0.0110(9) -0.0028(9) C29 0.0263(9) 0.0328(9) 0.0161(8) 0.0008(7) 0.0099(7) 0.0007(7) C30 0.0205(8) 0.0402(10) 0.0158(8) 0.0008(7) 0.0069(7) 0.0005(7) C31 0.0244(9) 0.0423(11) 0.0201(8) 0.0000(7) 0.0079(7) 0.0036(7) C32 0.0371(11) 0.0539(13) 0.0205(9) 0.0026(9) 0.0110(8) 0.0087(9) O22 0.0246(7) 0.0601(10) 0.0213(7) -0.0005(6) 0.0108(6) -0.0028(6) C33 0.0306(10) 0.0349(10) 0.0202(8) 0.0026(7) 0.0103(7) 0.0071(8) C34 0.0350(10) 0.0288(10) 0.0212(8) 0.0004(7) 0.0129(8) 0.0004(7) 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 C2 1.185(3) . yes C2 C3 1.488(2) . yes C3 O1 1.438(2) . yes C3 C14 1.512(2) . yes C3 C4 1.528(2) . yes C4 C9 1.399(2) . yes C4 C5 1.404(2) . yes C5 C6 1.371(3) . yes C6 C7 1.401(3) . yes C7 C8 1.374(3) . yes C8 C9 1.405(3) . yes C9 C10 1.529(2) . yes C10 O2 1.441(2) . yes C10 C11 1.490(2) . yes C10 C13 1.505(3) . yes C11 C12 1.183(3) . yes C13 C14 1.326(2) . yes C21 C22 1.198(3) . yes C22 C23 1.484(2) . yes C23 O21 1.454(2) . yes C23 C34 1.507(3) . yes C23 C24 1.518(2) . yes C24 C29 1.395(2) . yes C24 C25 1.404(3) . yes C25 C26 1.372(3) . yes C26 C27 1.397(3) . yes C27 C28 1.380(3) . yes C28 C29 1.397(3) . yes C29 C30 1.519(2) . yes C30 O22 1.450(2) . yes C30 C31 1.490(2) . yes C30 C33 1.502(3) . yes C31 C32 1.192(3) . yes C33 C34 1.323(3) . yes