data_2005675 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2839 _journal_page_last 2841 _publ_section_title ; 2,6-Dibenzoylhydroquinone ; _chemical_formula_sum 'C20 H14 O4' _chemical_formula_weight 318.31 _symmetry_cell_setting orthorhombic 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' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 8.0310(10) _cell_length_b 13.1610(10) _cell_length_c 14.4770(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1530.2(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.382 _exptl_crystal_density_meas 1.377 _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 1 0.0659(3) 0.6626(2) 0.87665(15) 0.0282(5) O2 1 -0.1716(3) 0.9239(2) 0.54636(13) 0.0196(4) O3 1 0.0722(3) 0.74704(15) 0.71695(13) 0.0173(4) O4 1 -0.3226(3) 1.0525(2) 0.86010(14) 0.0202(4) C1 1 -0.0128(3) 0.7445(2) 1.0138(2) 0.0161(5) C2 1 -0.0683(4) 0.6564(2) 1.0590(2) 0.0193(5) C3 1 -0.0801(4) 0.6553(2) 1.1549(2) 0.0242(6) C4 1 -0.0346(4) 0.7409(3) 1.2060(2) 0.0267(7) C5 1 0.0239(4) 0.8271(2) 1.1610(2) 0.0238(6) C6 1 0.0333(4) 0.8292(2) 1.0649(2) 0.0194(6) C7 1 0.0036(4) 0.7399(2) 0.9112(2) 0.0176(5) C8 1 -0.0550(3) 0.8242(2) 0.8520(2) 0.0134(5) C9 1 -0.0177(3) 0.8223(2) 0.7561(2) 0.0132(5) C10 1 -0.0819(3) 0.8991(2) 0.6987(2) 0.0130(5) C11 1 -0.1858(3) 0.9739(2) 0.7360(2) 0.0150(5) C12 1 -0.2218(4) 0.9762(2) 0.8297(2) 0.0148(5) C13 1 -0.1568(3) 0.9014(2) 0.8877(2) 0.0146(5) C14 1 -0.0535(3) 0.9023(2) 0.5962(2) 0.0143(5) C15 1 0.1158(3) 0.8874(2) 0.5574(2) 0.0139(5) C16 1 0.2588(4) 0.9103(2) 0.6079(2) 0.0180(5) C17 1 0.4154(4) 0.9017(2) 0.5680(2) 0.0224(6) C18 1 0.4307(4) 0.8694(2) 0.4768(2) 0.0231(6) C19 1 0.2885(4) 0.8454(2) 0.4260(2) 0.0227(6) C20 1 0.1324(4) 0.8546(2) 0.4657(2) 0.0171(5) H2 1 -0.0953(53) 0.5944(32) 1.0248(27) 0.028(10) H3 1 -0.1174(47) 0.5983(29) 1.1840(24) 0.019(9) H4 1 -0.0389(39) 0.7448(24) 1.2783(22) 0.006(7) H5 1 0.0434(48) 0.8843(29) 1.1946(24) 0.019(9) H6 1 0.0779(43) 0.8888(24) 1.0361(22) 0.008(7) H11 1 -0.2477(41) 1.0311(23) 0.6964(21) 0.009(7) H13 1 -0.1801(46) 0.9027(26) 0.9538(24) 0.016(8) H16 1 0.2491(46) 0.9346(28) 0.6710(26) 0.019(9) H17 1 0.5136(51) 0.9182(29) 0.6001(27) 0.025(10) H18 1 0.5346(53) 0.8653(30) 0.4510(28) 0.026(10) H19 1 0.2893(56) 0.8163(34) 0.3664(29) 0.036(11) H20 1 0.0367(42) 0.8391(24) 0.4358(22) 0.005(7) H41 1 -0.3244(60) 1.0522(35) 0.9187(34) 0.040(12) H31 1 0.1000(69) 0.7042(41) 0.7639(37) 0.056(15)