#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006669.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_2006669 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1653 _journal_page_last 1655 _publ_section_title ; 2,6-Dibenzoyl-1,4-benzoquinone ; loop_ _publ_author_name 'Kumar Biradha' 'Michael J. Zaworotko' 'Ashwini Nangia' 'Gautam R. Desiraju' _chemical_formula_moiety 'C20 H12 O4' _chemical_formula_sum 'C20 H12 O4' _chemical_formula_weight 316.30 _chemical_melting_point 436K _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 5.1928(5) _cell_length_b 20.405(2) _cell_length_c 29.517(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3127.6(5) _cell_formula_units_Z 8 _cell_measurement_temperature 183(2) _exptl_crystal_density_diffrn 1.343 _exptl_crystal_density_meas 1.340 _diffrn_ambient_temperature 293(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O7 .0658(6) .26134(13) .42930(8) .0673(9) Uani d . 1 . O O10 -.7031(5) .30595(11) .31783(9) .0584(8) Uani d . 1 . O O13 .1093(5) .42773(10) .38597(7) .0443(7) Uani d . 1 . O O14 .0986(5) .47592(10) .28398(8) .0437(6) Uani d . 1 . O C1 -.0447(8) .3517(2) .47569(12) .0460(10) Uani d . 1 . C C2 .1302(9) .3348(2) .50916(13) .0635(12) Uani d . 1 . C H2 .2427(9) .2999(2) .50469(13) .076 Uiso calc R 1 . H C3 .1368(10) .3698(2) .54917(14) .0751(14) Uani d . 1 . C H3 .2533(10) .3585(2) .57176(14) .090 Uiso calc R 1 . H C4 -.0271(11) .4209(2) .55549(14) .079(2) Uani d . 1 . C H4 -.0189(11) .4449(2) .58226(14) .095 Uiso calc R 1 . H C5 -.2025(10) .4376(2) .52339(15) .0773(14) Uani d . 1 . C H5 -.3156(10) .4722(2) .52837(15) .093 Uiso calc R 1 . H C6 -.2120(9) .4025(2) .48303(12) .0609(12) Uani d . 1 . C H6 -.3322(9) .4136(2) .46097(12) .073 Uiso calc R 1 . H C7 -.0453(7) .3135(2) .43320(12) .0445(10) Uani d . 1 . C C8 -.1841(7) .34005(14) .39239(11) .0370(9) Uani d . 1 . C C9 -.3881(7) .3095(2) .37470(12) .0423(9) Uani d . 1 . C H9 -.4505(7) .2718(2) .38864(12) .051 Uiso calc R 1 . H C10 -.5160(7) .3341(2) .33372(12) .0428(10) Uani d . 1 . C C11 -.4135(7) .3936(2) .31248(11) .0407(9) Uani d . 1 . C H11 -.4913(7) .4097(2) .28637(11) .049 Uiso calc R 1 . H C12 -.2113(6) .42530(14) .32973(10) .0304(8) Uani d . 1 . C C13 -.0818(7) .40016(15) .37089(10) .0341(8) Uani d . 1 . C C14 -.0941(7) .48423(15) .30718(10) .0323(8) Uani d . 1 . C C15 -.2086(6) .54961(14) .31465(10) .0304(8) Uani d . 1 . C C16 -.4258(7) .5587(2) .34112(10) .0372(9) Uani d . 1 . C H16 -.5040(7) .5230(2) .35508(10) .045 Uiso calc R 1 . H C17 -.5259(7) .6208(2) .34675(12) .0450(10) Uani d . 1 . C H17 -.6694(7) .6271(2) .36507(12) .054 Uiso calc R 1 . H C18 -.4143(9) .6731(2) .32540(13) .0508(11) Uani d . 1 . C H18 -.4848(9) .7147(2) .32886(13) .061 Uiso calc R 1 . H C19 -.1998(8) .6649(2) .29899(13) .0516(11) Uani d . 1 . C H19 -.1245(8) .7008(2) .28485(13) .062 Uiso calc R 1 . H C20 -.0956(7) .6031(2) .29339(11) .0410(9) Uani d . 1 . C H20 .0498(7) .5974(2) .27544(11) .049 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 O7 .093(2) .054(2) .055(2) .024(2) -.004(2) .0117(13) O10 .051(2) .0418(15) .083(2) -.0104(14) -.012(2) -.0014(13) O13 .049(2) .0435(14) .0409(14) -.0072(13) -.0055(13) .0009(11) O14 .038(2) .0435(14) .0498(14) .0058(12) .0081(14) .0036(11) C1 .054(3) .045(2) .038(2) -.009(2) -.001(2) .008(2) C2 .077(3) .061(3) .053(3) -.011(2) -.008(3) .011(2) C3 .095(4) .073(3) .058(3) -.025(3) -.020(3) .014(2) C4 .114(5) .080(3) .043(3) -.026(3) -.004(3) -.004(2) C5 .096(4) .080(3) .056(3) .006(3) .007(3) -.016(2) C6 .065(3) .071(3) .046(2) .003(2) .002(2) -.002(2) C7 .046(3) .041(2) .047(2) .001(2) .003(2) .015(2) C8 .042(3) .028(2) .040(2) .002(2) .006(2) -.003(2) C9 .046(3) .029(2) .052(2) .005(2) .009(2) .004(2) C10 .037(2) .029(2) .062(2) .000(2) .002(2) -.007(2) C11 .037(2) .039(2) .046(2) .003(2) .000(2) .004(2) C12 .031(2) .025(2) .035(2) .003(2) .005(2) -.0029(14) C13 .035(2) .032(2) .036(2) .000(2) .003(2) -.0051(15) C14 .028(2) .038(2) .031(2) .003(2) -.003(2) .0009(15) C15 .030(2) .029(2) .032(2) .000(2) -.005(2) -.0012(14) C16 .033(2) .036(2) .043(2) .000(2) -.002(2) -.0035(15) C17 .038(2) .047(2) .051(2) .006(2) -.002(2) -.013(2) C18 .058(3) .035(2) .059(2) .006(2) -.016(2) -.015(2) C19 .062(3) .034(2) .059(2) -.007(2) -.010(2) -.002(2) C20 .041(2) .039(2) .042(2) -.007(2) -.001(2) -.004(2) 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 O7 C7 . 1.216(4) yes O10 C10 . 1.222(4) yes O13 C13 . 1.224(4) yes O14 C14 . 1.224(4) yes C1 C6 . 1.370(5) ? C1 C2 . 1.386(5) ? C1 C7 . 1.477(5) ? C2 C3 . 1.381(5) ? C3 C4 . 1.358(6) ? C4 C5 . 1.358(6) ? C5 C6 . 1.390(5) ? C7 C8 . 1.505(5) ? C8 C9 . 1.336(5) ? C8 C13 . 1.480(4) ? C9 C10 . 1.468(5) ? C10 C11 . 1.467(5) ? C11 C12 . 1.334(4) ? C12 C13 . 1.480(4) ? C12 C14 . 1.503(4) ? C14 C15 . 1.477(4) ? C15 C16 . 1.385(5) ? C15 C20 . 1.389(4) ? C16 C17 . 1.379(4) ? C17 C18 . 1.369(5) ? C18 C19 . 1.370(5) ? C19 C20 . 1.382(5) ? _cod_database_code 2006669