#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005202.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_2005202 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _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, 0.5C5 H5 N' _chemical_formula_moiety 'C30 H24 O3, 0.5C5 H5 N' _chemical_formula_sum 'C32.5 H26.5 N0.5 O3' _chemical_formula_weight 472.04 _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 8.979(1) _cell_length_b 11.814(3) _cell_length_c 13.329(3) _cell_angle_alpha 96.55(2) _cell_angle_beta 109.47(2) _cell_angle_gamma 102.40(2) _cell_volume 1275.1(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.229 _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 .3995(3) .4189(1) .3846(1) .0645(5) O2 1 .5665(2) .4483(1) .7790(1) .0611(5) O51 1 .4623(2) .3112(1) .5642(1) .0485(4) C1 1 .3603(3) .2916(2) .3692(2) .0496(6) C2 1 .5492(3) .3237(2) .7583(2) .0520(7) C11 1 .5030(3) .2523(3) .3536(2) .0567(7) C12 1 .5780(4) .3035(3) .2899(2) .086(1) C13 1 .6995(5) .2684(5) .2694(3) .118(1) C14 1 .7518(4) .1795(5) .3120(3) .110(2) C15 1 .6821(5) .1237(4) .3781(3) .109(1) C16 1 .5539(4) .1620(3) .3981(2) .0824(9) C21 1 .2052(3) .2397(2) .2678(2) .0506(6) C22 1 .1128(3) .3090(3) .2148(2) .0677(8) C23 1 -.0240(4) .2601(4) .1208(3) .0813(9) C24 1 -.0714(4) .1423(4) .0806(2) .087(1) C25 1 .0169(4) .0709(3) .1324(2) .0809(9) C26 1 .1558(3) .1201(3) .2247(2) .0666(8) C31 1 .7163(3) .3023(2) .7685(2) .0548(7) C32 1 .8588(4) .3774(3) .8462(2) .0740(8) C33 1 1.0092(4) .3566(4) .8587(3) .095(1) C34 1 1.0198(4) .2617(4) .7944(3) .097(1) C35 1 .8812(4) .1874(3) .7177(3) .087(1) C36 1 .7290(4) .2065(3) .7045(2) .0710(8) C41 1 .4939(3) .2731(2) .8441(2) .0512(6) C42 1 .4692(3) .3442(3) .9229(2) .0664(8) C43 1 .4180(4) .2968(3) 1.0001(2) .0812(9) C44 1 .3914(4) .1791(3) .9993(2) .082(1) C45 1 .4160(4) .1069(3) .9217(3) .0782(9) C46 1 .4683(3) .1541(2) .8448(2) .0660(8) C52 1 .3334(3) .2581(2) .4681(2) .0488(6) C53 1 .2162(3) .1855(2) .4892(2) .0614(7) C54 1 .2737(3) .1933(2) .6045(2) .0617(7) C55 1 .4223(3) .2696(2) .6470(2) .0500(6) N61 .5 .1742(7) .4888(5) .4721(5) .104(2) C62 .5 .0848(8) .5539(5) .4137(5) .091(2) C63 .5 -.0558(8) .5708(6) .4255(6) .110(3) C64 .5 -0.1087(9) .5198(7) .4999(7) .102(3) C65 .5 -.020(1) .4532(6) .5605(6) .082(2) C66 .5 .1197(9) .4397(5) .5445(5) .105(3) H1A .5 .4869 .4479 .4357 .097 H1B .5 .3676 .445 .431 .097 H2 1 .5751 .4754 .7266 .092 H12 1 .5437 .365 .2595 .103 H13 1 .7477 .3056 .2256 .141 H14 1 .8354 .1553 .297 .132 H15 1 .7186 .0629 .4084 .131 H16 1 .5041 .1258 .4415 .099 H22 1 .1426 .3899 .2425 .081 H23 1 -0.0837 .3086 .0851 .098 H24 1 -0.1639 .1098 .0177 .105 H25 1 -0.0164 -0.0103 .1056 .097 H26 1 .2172 .0715 .2585 .08 H32 1 .8533 .4421 .8902 .089 H33 1 1.1041 .4076 .9112 .114 H34 1 1.1214 .2483 .8033 .117 H35 1 .8881 .1232 .6737 .104 H36 1 .6347 .1544 .6523 .085 H42 1 .4869 .425 .9243 .08 H43 1 .4018 .346 1.0529 .097 H44 1 .3566 .1476 1.0511 .098 H45 1 .3975 .0262 .9206 .094 H46 1 .4863 .1048 .793 .079 H53 1 .1162 .1388 .4386 .074 H54 1 .2177 .1526 .6426 .074 H62 .5 .1199 .5886 .3634 .109 H63 .5 -0.1144 .6161 .3839 .132 H64 .5 -0.2034 .5303 .509 .122 H65 .5 -0.0534 .418 .6112 .099 H66 .5 .1794 .3945 .5856 .126 _cod_database_code 2005202