#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012157.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_2012157 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 939 _journal_page_last 941 _publ_section_title ; Polymorphism in pentacene ; loop_ _publ_author_name 'Mattheus, Christine C.' 'Dros, Anne B.' 'Baas, Jacob' 'Meetsma, Auke' 'Boer, Jan L. de' 'Palstra, Thomas T.M.' _chemical_formula_moiety 'C22 H14' _chemical_formula_sum 'C22 H14' _chemical_formula_weight 278.35 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 6.2660(10) _cell_length_b 7.7750(10) _cell_length_c 14.5300(10) _cell_angle_alpha 76.475(4) _cell_angle_beta 87.682(4) _cell_angle_gamma 84.684(4) _cell_volume 685.15(15) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.349 _diffrn_ambient_temperature 293 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_occupancy _atom_site_type_symbol C1 .6994(8) .4035(6) .0149(3) .0319(19) Uani 1.000 C C2 .5410(9) .3719(6) .0864(3) .0294(17) Uani 1.000 C C3 .5776(8) .2470(6) .1736(3) .035(2) Uani 1.000 C C4 .4200(9) .2212(7) .2443(3) .0321(19) Uani 1.000 C C5 .4551(8) .0979(6) .3327(3) .0397(17) Uani 1.000 C C6 .2986(9) .0764(7) .4009(4) .050(2) Uani 1.000 C C7 .0967(9) .1741(7) .3851(4) .048(2) Uani 1.000 C C8 .0548(8) .2913(6) .3020(3) .0394(19) Uani 1.000 C C9 .2132(8) .3216(6) .2283(3) .0322(19) Uani 1.000 C C10 .1755(8) .4436(6) .1432(3) .0336(19) Uani 1.000 C C11 .6641(9) .5285(7) -.0709(3) .0301(17) Uani 1.000 C C12 -.1814(8) -.0442(6) -.0408(3) .0309(17) Uani 1.000 C C13 -.1548(8) -.0991(6) .0582(3) .0268(17) Uani 1.000 C C14 -.3054(8) -.1986(6) .1172(3) .0318(19) Uani 1.000 C C15 -.2797(8) -.2530(7) .2129(3) .035(2) Uani 1.000 C C16 -.4310(8) -.3542(6) .2754(3) .0387(17) Uani 1.000 C C17 -.4010(9) -.4079(7) .3704(4) .046(2) Uani 1.000 C C18 -.2131(9) -.3636(7) .4114(4) .047(2) Uani 1.000 C C19 -.0681(8) -.2681(6) .3564(3) .0407(19) Uani 1.000 C C20 -.0957(9) -.2083(6) .2554(3) .0336(19) Uani 1.000 C C21 .0555(8) -.1106(6) .1985(3) .0317(19) Uani 1.000 C C22 -.0332(8) .0537(6) -.1004(3) .0308(19) Uani 1.000 C H1 .83247 .33915 .02479 .0383 Uiso 1.000 H H3 .70958 .18106 .18368 .0422 Uiso 1.000 H H5 .58649 .03122 .34389 .0474 Uiso 1.000 H H6 .32476 -.00351 .45863 .0595 Uiso 1.000 H H7 -.00866 .15758 .43255 .0583 Uiso 1.000 H H8 -.07976 .35329 .29283 .0471 Uiso 1.000 H H10 .04263 .50821 .13324 .0400 Uiso 1.000 H H12 -.30151 -.07431 -.06712 .0370 Uiso 1.000 H H14 -.42529 -.22804 .09045 .0383 Uiso 1.000 H H16 -.55280 -.38368 .25004 .0465 Uiso 1.000 H H17 -.50152 -.47306 .40892 .0554 Uiso 1.000 H H18 -.19243 -.40143 .47625 .0563 Uiso 1.000 H H19 .05188 -.24014 .38370 .0488 Uiso 1.000 H H21 .17444 -.08227 .22636 .0381 Uiso 1.000 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 C1 .028(4) .021(3) .046(3) .000(3) -.009(3) -.006(3) C2 .027(3) .024(3) .038(3) -.003(3) -.003(3) -.008(2) C3 .035(4) .037(4) .036(3) .004(3) -.011(3) -.014(3) C4 .041(4) .030(3) .029(3) .000(3) -.009(3) -.014(3) C5 .036(3) .044(3) .039(3) -.001(3) -.003(3) -.010(3) C6 .048(4) .057(4) .041(4) -.007(3) -.006(3) -.003(3) C7 .046(4) .065(4) .034(3) -.007(3) .000(3) -.010(3) C8 .034(3) .045(4) .042(3) -.001(3) .003(3) -.017(3) C9 .033(4) .024(3) .042(3) -.002(3) -.006(3) -.012(3) C10 .024(3) .036(4) .042(3) .002(3) -.001(3) -.013(3) C11 .027(3) .032(3) .035(3) .000(3) -.003(3) -.016(3) C12 .024(3) .032(3) .039(3) .001(3) .000(3) -.014(3) C13 .028(3) .020(3) .032(3) .002(2) .001(2) -.007(2) C14 .034(4) .031(3) .032(3) -.001(3) -.013(3) -.009(3) C15 .027(4) .039(4) .041(3) -.002(3) -.003(3) -.016(3) C16 .033(3) .033(3) .050(3) -.008(3) .004(3) -.008(3) C17 .051(4) .044(4) .041(3) -.009(3) .012(3) -.004(3) C18 .046(4) .054(4) .042(3) -.006(3) -.002(3) -.012(3) C19 .043(4) .036(3) .043(3) -.003(3) -.003(3) -.009(3) C20 .048(4) .025(3) .027(3) .000(3) .003(3) -.006(2) C21 .025(3) .039(4) .035(3) -.004(3) -.011(3) -.014(3) C22 .022(3) .034(4) .040(3) -.001(3) -.009(3) -.015(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . . 1.403(7) no C1 C11 . . 1.401(6) no C2 C3 . . 1.417(6) no C2 C11 . 2_665 1.435(8) no C3 C4 . . 1.389(7) no C4 C5 . . 1.423(6) no C4 C9 . . 1.447(7) no C5 C6 . . 1.359(7) no C6 C7 . . 1.412(8) no C7 C8 . . 1.351(7) no C8 C9 . . 1.424(7) no C9 C10 . . 1.385(6) no C10 C11 . 2_665 1.417(7) no C1 H1 . . .9300 no C3 H3 . . .9297 no C5 H5 . . .9302 no C6 H6 . . .9300 no C7 H7 . . .9301 no C8 H8 . . .9299 no C10 H10 . . .9299 no C12 C13 . . 1.414(6) no C12 C22 . . 1.396(7) no C13 C14 . . 1.408(7) no C13 C22 . 2_555 1.458(7) no C14 C15 . . 1.367(6) no C15 C16 . . 1.441(7) no C15 C20 . . 1.437(7) no C16 C17 . . 1.361(7) no C17 C18 . . 1.445(8) no C18 C19 . . 1.343(7) no C19 C20 . . 1.444(6) no C20 C21 . . 1.391(7) no C21 C22 . 2_555 1.399(6) no C12 H12 . . .9302 no C14 H14 . . .9300 no C16 H16 . . .9303 no C17 H17 . . .9299 no C18 H18 . . .9297 no C19 H19 . . .9298 no C21 H21 . . .9297 no _cod_database_code 2012157