#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012576.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_2012576 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o145 _journal_page_last o147 _publ_section_title ; [4-(Trifluoromethyl)phenyl]acetonitrile ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Boitsov, Stepan' 'Songstad, Jon' 'T\"ornroos, Karl W.' _chemical_name_common '4-Trifluoromethylphenylacetonitrile' _chemical_formula_moiety 'C9 H6 F3 N' _chemical_formula_sum 'C9 H6 F3 N' _chemical_formula_iupac 'C9 H6 F3 N' _chemical_formula_weight 185.15 _chemical_melting_point '48-49\% C' _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.9085(15) _cell_length_b 5.5168(7) _cell_length_c 12.2376(15) _cell_angle_alpha 90 _cell_angle_beta 94.67(3) _cell_angle_gamma 90 _cell_volume 801.30(17) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _exptl_crystal_density_diffrn 1.535 _diffrn_ambient_temperature 123(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol F1 .40753(7) .35793(17) .42576(7) .0374(3) Uani d . 1 . . F F2 .47320(7) .03793(16) .35519(7) .0364(3) Uani d . 1 . . F F3 .57378(7) .36128(17) .36928(7) .0372(3) Uani d . 1 . . F N .34142(11) .9956(2) -.15647(10) .0331(3) Uani d . 1 . . N C1 .32420(11) .5166(2) .03198(10) .0222(3) Uani d . 1 . . C C2 .41226(11) .6452(2) .08568(11) .0254(3) Uani d . 1 . . C H2 .4400 .7870 .0530 .030 Uiso calc R 1 . . H C3 .46010(11) .5677(3) .18710(11) .0251(3) Uani d . 1 . . C H3 .5203 .6564 .2237 .030 Uiso calc R 1 . . H C4 .41976(10) .3612(2) .23453(10) .0220(3) Uani d . 1 . . C C5 .33092(11) .2319(3) .18199(11) .0253(3) Uani d . 1 . . C H5 .3031 .0904 .2149 .030 Uiso calc R 1 . . H C6 .28337(11) .3111(2) .08131(11) .0249(3) Uani d . 1 . . C H6 .2221 .2241 .0455 .030 Uiso calc R 1 . . H C7 .27086(12) .5867(3) -.08045(11) .0267(3) Uani d . 1 . . C H7A .2855 .4560 -.1328 .032 Uiso calc R 1 . . H H7B .1883 .5975 -.0768 .032 Uiso calc R 1 . . H C8 .31094(11) .8160(3) -.12318(11) .0249(3) Uani d . 1 . . C C9 .46882(11) .2799(3) .34483(11) .0260(3) Uani d . 1 . . C 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 F1 .0395(5) .0510(6) .0228(4) .0123(4) .0095(4) -.0042(4) F2 .0469(6) .0293(5) .0322(5) .0068(4) -.0019(4) .0014(4) F3 .0271(5) .0504(6) .0329(5) -.0021(4) -.0044(4) -.0004(4) N .0391(7) .0306(7) .0299(6) -.0019(5) .0048(5) .0015(5) C1 .0217(6) .0230(7) .0222(6) .0009(5) .0049(5) -.0024(5) C2 .0265(7) .0226(7) .0275(7) -.0035(5) .0050(5) -.0013(5) C3 .0223(6) .0260(7) .0271(7) -.0027(5) .0015(5) -.0063(5) C4 .0209(6) .0247(7) .0210(6) .0032(5) .0054(5) -.0041(5) C5 .0253(7) .0257(7) .0256(7) -.0036(5) .0058(5) -.0004(5) C6 .0229(7) .0267(7) .0252(7) -.0053(5) .0031(5) -.0032(5) C7 .0289(7) .0275(7) .0238(6) -.0047(6) .0017(5) -.0007(5) C8 .0250(7) .0289(7) .0211(6) .0020(5) .0034(5) -.0022(5) C9 .0247(7) .0292(7) .0244(7) .0026(5) .0038(5) -.0049(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F1 C9 . 1.3478(15) yes F2 C9 . 1.3416(18) yes F3 C9 . 1.3388(16) yes N C8 . 1.1415(18) yes C1 C2 . 1.3865(18) yes C1 C6 . 1.3907(18) yes C1 C7 . 1.5179(19) yes C2 C3 . 1.3902(19) yes C3 C4 . 1.3824(19) yes C4 C5 . 1.3896(18) yes C4 C9 . 1.4953(18) yes C5 C6 . 1.3842(19) yes C7 C8 . 1.4636(19) yes C2 H2 . .9500 ? C3 H3 . .9500 ? C5 H5 . .9500 ? C6 H6 . .9500 ? C7 H7A . .9900 ? C7 H7B . .9900 ? _cod_database_code 2012576