#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005201.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_2005201 _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, 0.5C2 H6 O S' _chemical_formula_moiety 'C30 H24 O3, 0.5C2 H6 O S' _chemical_formula_sum 'C31 H27 O3.5 S0.5' _chemical_formula_weight 471.56 _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 8.802(3) _cell_length_b 11.707(3) _cell_length_c 13.162(4) _cell_angle_alpha 80.17(1) _cell_angle_beta 72.07(1) _cell_angle_gamma 84.19(1) _cell_volume 1269.8(7) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.233 _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 .4568(4) .4084(2) .6286(2) .0730(9) O2 1 .7473(3) .4569(2) .2221(2) .0586(8) O51 1 .6045(3) .3150(2) .4368(2) .0512(7) C1 1 .5019(5) .2873(3) .6313(3) .051(1) C2 1 .7273(4) .3347(3) .2428(3) .047(1) C11 1 .3558(5) .2242(4) .6375(3) .057(1) C12 1 .2086(7) .2523(4) .7048(3) .082(2) C13 1 .0761(7) .1924(6) .7151(4) .103(2) C14 1 .0887(7) .1024(6) .6591(5) .102(2) C15 1 .2359(8) .0718(4) .5901(4) .093(2) C16 1 .3672(5) .1328(4) .5810(3) .072(1) C21 1 .5567(5) .2432(4) .7313(3) .058(1) C22 1 .6007(5) .3197(4) .7839(4) .081(1) C23 1 .6486(6) .2811(6) .8752(5) .097(2) C24 1 .6544(6) .1662(7) .9146(4) .099(2) C25 1 .6140(6) .0891(5) .8626(4) .096(2) C26 1 .5632(5) .1270(4) .7719(3) .075(1) C31 1 .5679(5) .3100(3) .2285(3) .049(1) C32 1 .5070(6) .3810(4) .1543(3) .068(1) C33 1 .3669(7) .3575(5) .1368(4) .085(1) C34 1 .2852(6) .2623(5) .1937(4) .087(2) C35 1 .3431(6) .1903(4) .2677(4) .086(1) C36 1 .4840(6) .2135(4) .2844(3) .069(1) C41 1 .8619(4) .2815(3) .1574(3) .044(1) C42 1 .9623(5) .3502(3) .0729(3) .065(1) C43 1 1.0798(5) .3004(4) -.0061(3) .077(1) C44 1 1.1028(5) .1829(4) -.0015(3) .073(1) C45 1 1.0033(5) .1138(3) .0831(3) .065(1) C46 1 .8836(5) .1626(3) .1607(3) .056(1) C52 1 .6382(5) .2705(3) .5311(3) .047(1) C53 1 .7844(5) .2198(3) .5107(3) .057(1) C54 1 .8476(5) .2323(3) .3961(3) .054(1) C55 1 .7367(5) .2888(3) .3538(3) .045(1) O61 .5 .2615(6) .4739(5) .4845(4) .084(2) S62 .5 .1024(4) .4281(2) .4889(2) .0967(9) C63 .5 .042(2) .501(1) .3736(7) .117(6) C64 .5 -.063(2) .496(1) .584(1) .151(6) H1A .5 .393 .4259 .5937 .11 H1B .5 .5364 .4462 .5999 .11 H2 1 .6803 .4883 .2689 .088 H12 1 .1978 .3128 .7444 .098 H13 1 -0.0228 .2137 .7607 .124 H14 1 -0.0008 .0618 .6671 .123 H15 1 .2461 .0113 .5505 .111 H16 1 .4662 .1116 .5355 .087 H22 1 .5983 .3987 .7578 .097 H23 1 .6771 .3345 .9101 .117 H24 1 .6857 .1409 .9764 .119 H25 1 .6204 .0101 .8879 .115 H26 1 .5333 .0732 .7382 .09 H32 1 .5611 .4463 .115 .082 H33 1 .3282 .4068 .086 .102 H34 1 .1909 .2468 .182 .105 H35 1 .2879 .1255 .307 .103 H36 1 .5231 .1632 .3344 .083 H42 1 .9511 .4305 .069 .078 H43 1 1.1445 .3481 -0.0637 .092 H44 1 1.1837 .1503 -0.0541 .087 H45 1 1.0171 .0335 .0877 .078 H46 1 .8162 .1146 .2164 .067 H53 1 .8351 .1835 .5609 .068 H54 1 .9487 .2058 .3576 .065 H63A .5 .1159 .4783 .3087 .176 H63B .5 .0422 .5834 .3707 .176 H63C .5 -0.0632 .4797 .3801 .176 H64A .5 -0.0576 .4695 .6556 .226 H64B .5 -0.1618 .4748 .5773 .226 H64C .5 -0.0561 .5784 .5677 .226