#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005200.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_2005200 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2009 _journal_page_last 2014 _publ_section_title ; Host--Guest Complexes of Furan-2,5-diylbis(diphenylmethanol): Structures of the 2:1 Adducts with Dimethylformamide, Dimethyl sulfoxide and Pyridine ; _chemical_formula_iupac 'C30 H24 O3, 0.5C3 H7 N O' _chemical_formula_moiety 'C30 H24 O3, 0.5C3 H7 N O' _chemical_formula_sum 'C31.5 H27.5 N0.5 O3.5' _chemical_formula_weight 469.04 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 8.783(1) _cell_length_b 11.679(1) _cell_length_c 13.194(2) _cell_angle_alpha 81.14(1) _cell_angle_beta 71.85(1) _cell_angle_gamma 85.672(8) _cell_volume 1270.1(3) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.226 _cell_measurement_temperature 294(1) 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 .4570(3) .4073(2) .6323(2) .0535(5) O2 1 .7575(2) .4581(1) .2255(1) .0529(5) O51 1 .6079(2) .3138(1) .4392(1) .0427(5) C1 1 .5026(3) .2863(2) .6341(2) .0423(6) C2 1 .7339(3) .3352(2) .2446(2) .0424(6) C11 1 .3567(3) .2201(2) .6389(2) .0480(7) C12 1 .2073(4) .2472(3) .7064(2) .0621(8) C13 1 .0754(4) .1857(4) .7151(3) .083(1) C14 1 .0885(5) .0968(4) .6567(4) .088(1) C15 1 .2361(5) .0684(3) .5887(3) .084(1) C16 1 .3678(4) .1293(3) .5796(3) .0635(9) C21 1 .5570(3) .2446(2) .7335(2) .0479(7) C22 1 .5999(4) .3213(3) .7874(3) .072(1) C23 1 .6471(5) .2833(4) .8778(3) .090(1) C24 1 .6522(5) .1685(5) .9151(3) .093(1) C25 1 .6120(5) .0911(4) .8622(3) .090(1) C26 1 .5623(4) .1275(3) .7725(3) .0678(9) C31 1 .5753(3) .3095(2) .2305(2) .0457(7) C32 1 .5149(4) .3808(3) .1563(2) .0587(8) C33 1 .3756(5) .3565(4) .1394(3) .077(1) C34 1 .2901(4) .2594(4) .1956(3) .078(1) C35 1 .3496(4) .1883(3) .2684(3) .074(1) C36 1 .4894(4) .2116(3) .2857(3) .0603(8) C41 1 .8697(3) .2814(2) .1597(2) .0437(6) C42 1 .9733(4) .3505(3) .0759(2) .0573(8) C43 1 1.0892(4) .3013(3) -.0044(2) .069(1) C44 1 1.1072(4) .1837(3) -.0007(2) .0658(9) C45 1 1.0072(4) .1137(3) .0835(2) .0589(8) C46 1 .8884(4) .1625(2) .1624(2) .0533(7) C52 1 .6393(3) .2725(2) .5334(2) .0399(6) C53 1 .7884(3) .2254(2) .5124(2) .0473(7) C54 1 .8541(3) .2372(2) .3980(2) .0471(7) C55 1 .7424(3) .2896(2) .3562(2) .0395(6) O61 .5 .2754(5) .4662(4) .4963(4) .068(1) C62 .5 .1333(8) .4910(5) .5377(6) .064(2) N63 .5 .0206(9) .5148(8) .4899(5) .064(2) C64 .5 -0.1432(9) .5531(8) .5429(8) .100(3) C65 .5 .063(1) .5014(8) .3761(6) .093(2) H1A .5 .4068 .4259 .589 .08 H1B .5 .5291 .446 .5887 .08 H2 1 .6839 .49 .2679 .079 H12 1 .1959 .3079 .7464 .075 H13 1 -0.0239 .2049 .7614 .1 H14 1 -0.0013 .0557 .6626 .106 H15 1 .2462 .0076 .5488 .1 H16 1 .4666 .1097 .533 .076 H22 1 .5974 .4002 .7629 .087 H23 1 .6756 .3369 .9135 .108 H24 1 .6831 .1433 .9763 .111 H25 1 .6178 .0123 .8864 .108 H26 1 .5323 .0732 .7381 .081 H32 1 .5704 .4463 .1176 .07 H33 1 .3378 .4057 .0895 .092 H34 1 .1951 .243 .1844 .094 H35 1 .2938 .1227 .3067 .089 H36 1 .5273 .1614 .335 .072 H42 1 .9651 .4307 .0735 .069 H43 1 1.1557 .3489 -0.0616 .083 H44 1 1.1862 .1513 -0.0545 .079 H45 1 1.0196 .0335 .0873 .071 H46 1 .8199 .1145 .2181 .064 H53 1 .8388 .1917 .5626 .057 H54 1 .9562 .2128 .3595 .057 H62 .5 .1011 .4932 .6116 .077 H64A .5 -0.2027 .565 .492 .149 H64B .5 -0.1413 .6244 .5701 .149 H64C .5 -0.1934 .4951 .6014 .149 H65A .5 -0.0286 .5213 .3512 .139 H65B .5 .0962 .4224 .3671 .139 H65C .5 .1489 .5516 .3353 .139