#------------------------------------------------------------------------------ #$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100968.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_8100968 loop_ _publ_author_name 'Staples, Richard J.' 'Sonderegger, Lori H. ' _publ_section_title ; 4-Phenylimidazole ; _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 2001 _chemical_formula_moiety 'C9 H8 N2' _chemical_formula_sum 'C9 H8 N2' _chemical_formula_weight 144.17 _chemical_melting_point 129.5(15) _space_group_IT_number 7 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.00 _cell_angle_beta 100.814(1) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.4562(6) _cell_length_b 12.4669(8) _cell_length_c 6.9661(5) _cell_measurement_temperature 213(2) _cell_volume 806.65(9) _diffrn_ambient_temperature 213(2) _exptl_crystal_density_diffrn 1.187 _[local]_cod_cif_authors_sg_H-M 'P c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_chemical_melting_point' value '128-131' was changed to '129.5(15)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 8100968 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.2165(2) 0.43516(16) 0.2036(3) 0.0445(5) Uani 1 2 a d . . . H1 H 0.303(3) 0.467(2) 0.216(4) 0.070(9) Uiso 1 2 a d . . . N2 N -0.0191(2) 0.41786(16) 0.1225(3) 0.0448(5) Uani 1 2 a d . . . C1 C 0.0930(3) 0.4811(2) 0.1185(3) 0.0471(5) Uani 1 2 a d . . . H1B H 0.085(3) 0.5580(19) 0.070(4) 0.042(6) Uiso 1 2 a d . . . C2 C 0.0379(2) 0.32577(17) 0.2180(3) 0.0388(5) Uani 1 2 a d . . . C3 C 0.1839(2) 0.33634(19) 0.2677(3) 0.0432(5) Uani 1 2 a d . . . H3 H 0.252(3) 0.287(2) 0.332(4) 0.050(7) Uiso 1 2 a d . . . C4 C -0.0554(2) 0.23630(18) 0.2530(3) 0.0405(5) Uani 1 2 a d . . . C5 C -0.0086(3) 0.1607(2) 0.3975(4) 0.0554(6) Uani 1 2 a d . . . H5 H 0.081(4) 0.166(2) 0.474(5) 0.061(8) Uiso 1 2 a d . . . C6 C -0.0978(3) 0.0776(2) 0.4337(5) 0.0645(8) Uani 1 2 a d . . . H6 H -0.057(4) 0.025(3) 0.536(6) 0.081(10) Uiso 1 2 a d . . . C7 C -0.2360(3) 0.0696(2) 0.3264(4) 0.0580(7) Uani 1 2 a d . . . H7 H -0.299(3) 0.008(3) 0.349(5) 0.070(9) Uiso 1 2 a d . . . C8 C -0.2839(3) 0.1434(2) 0.1820(4) 0.0490(6) Uani 1 2 a d . . . H8 H -0.383(3) 0.137(2) 0.091(5) 0.063(8) Uiso 1 2 a d . . . C9 C -0.1935(2) 0.22535(19) 0.1437(3) 0.0428(5) Uani 1 2 a d . . . H9 H -0.232(3) 0.277(2) 0.040(4) 0.053(7) Uiso 1 2 a d . . . N1A N 0.7099(2) 0.51246(19) 0.1446(3) 0.0480(5) Uani 1 2 a d . . . H1A H 0.795(4) 0.482(3) 0.139(5) 0.077(10) Uiso 1 2 a d . . . N2A N 0.48867(19) 0.52594(16) 0.2018(3) 0.0416(4) Uani 1 2 a d . . . C1A C 0.5913(3) 0.4595(2) 0.1738(4) 0.0446(5) Uani 1 2 a d . . . H1C H 0.586(3) 0.3776(19) 0.166(4) 0.048(6) Uiso 1 2 a d . . . C2A C 0.5441(2) 0.62809(19) 0.1905(3) 0.0412(5) Uani 1 2 a d . . . C3A C 0.6814(2) 0.6190(2) 0.1542(4) 0.0490(6) Uani 1 2 a d . . . H3A H 0.751(3) 0.673(2) 0.141(5) 0.065(9) Uiso 1 2 a d . . . C4A C 0.4621(2) 0.7241(2) 0.2187(3) 0.0432(5) Uani 1 2 a d . . . C5A C 0.3482(3) 0.7192(2) 0.3215(3) 0.0467(5) Uani 1 2 a d . . . H5A H 0.329(3) 0.652(2) 0.367(4) 0.051(7) Uiso 1 2 a d . . . C6A C 0.2706(3) 0.8101(2) 0.3506(4) 0.0586(7) Uani 1 2 a d . . . H6A H 0.183(4) 0.803(3) 0.418(5) 0.078(10) Uiso 1 2 a d . . . C7A C 0.3044(4) 0.9080(2) 0.2801(5) 0.0652(8) Uani 1 2 a d . . . H7A H 0.250(4) 0.975(3) 0.311(6) 0.093(12) Uiso 1 2 a d . . . C8A C 0.4171(3) 0.9145(2) 0.1798(5) 0.0684(9) Uani 1 2 a d . . . H8A H 0.445(3) 0.983(3) 0.133(5) 0.078(9) Uiso 1 2 a d . . . C9A C 0.4953(3) 0.8244(2) 0.1497(4) 0.0575(7) Uani 1 2 a d . . . H9A H 0.576(3) 0.823(2) 0.079(5) 0.067(9) Uiso 1 2 a d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0315(10) 0.0551(12) 0.0498(12) -0.0057(9) 0.0148(9) -0.0082(9) N2 0.0304(9) 0.0585(11) 0.0460(11) 0.0086(9) 0.0087(8) -0.0042(8) C1 0.0372(12) 0.0563(14) 0.0503(14) 0.0060(10) 0.0142(11) -0.0052(10) C2 0.0324(11) 0.0471(12) 0.0375(11) -0.0024(9) 0.0081(9) -0.0008(8) C3 0.0335(11) 0.0509(13) 0.0453(13) -0.0059(10) 0.0074(10) 0.0027(10) C4 0.0359(11) 0.0461(12) 0.0402(12) -0.0021(9) 0.0093(9) -0.0017(8) C5 0.0470(14) 0.0645(16) 0.0504(15) 0.0091(11) -0.0024(12) -0.0075(12) C6 0.0673(19) 0.0632(17) 0.0602(17) 0.0175(13) 0.0050(15) -0.0102(14) C7 0.0598(16) 0.0521(14) 0.0645(18) 0.0014(12) 0.0182(14) -0.0156(12) C8 0.0395(12) 0.0549(13) 0.0526(15) -0.0042(11) 0.0088(11) -0.0091(10) C9 0.0373(12) 0.0497(13) 0.0411(12) -0.0004(9) 0.0060(10) -0.0030(9) N1A 0.0298(10) 0.0747(14) 0.0401(11) -0.0012(9) 0.0080(8) -0.0027(9) N2A 0.0322(10) 0.0529(11) 0.0405(10) -0.0009(8) 0.0090(8) -0.0061(8) C1A 0.0321(10) 0.0613(14) 0.0402(11) -0.0023(11) 0.0061(9) -0.0022(11) C2A 0.0354(11) 0.0555(13) 0.0326(11) -0.0009(9) 0.0061(9) -0.0111(9) C3A 0.0341(12) 0.0713(16) 0.0421(12) -0.0004(11) 0.0081(10) -0.0160(11) C4A 0.0387(12) 0.0540(13) 0.0338(11) 0.0028(9) -0.0013(9) -0.0112(10) C5A 0.0503(13) 0.0476(13) 0.0428(13) 0.0047(10) 0.0103(10) -0.0014(10) C6A 0.0587(16) 0.0636(17) 0.0515(16) -0.0037(12) 0.0050(13) 0.0056(13) C7A 0.0672(19) 0.0573(16) 0.0608(17) -0.0074(13) -0.0148(14) 0.0046(14) C8A 0.0667(19) 0.0489(16) 0.079(2) 0.0126(13) -0.0147(17) -0.0111(13) C9A 0.0509(14) 0.0643(16) 0.0537(15) 0.0114(12) 0.0003(12) -0.0146(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C1 1.336(3) . y N1 C3 1.365(3) . y N1 H1 0.90(3) . n N2 C1 1.325(3) . y N2 C2 1.384(3) . y C1 H1B 1.02(2) . n C2 C3 1.365(3) . y C2 C4 1.471(3) . y C3 H3 0.94(3) . n C4 C5 1.389(3) . y C4 C9 1.389(3) . y C5 C6 1.389(4) . y C5 H5 0.91(3) . n C6 C7 1.382(4) . y C6 H6 0.99(4) . n C7 C8 1.375(4) . y C7 H7 1.01(3) . n C8 C9 1.389(3) . y C8 H8 1.03(3) . n C9 H9 0.98(3) . n N1A C1A 1.349(3) . y N1A C3A 1.359(4) . y N1A H1A 0.90(3) . n N2A C1A 1.318(3) . y N2A C2A 1.385(3) . y C1A H1C 1.02(2) . n C2A C3A 1.374(3) . y C2A C4A 1.459(3) . y C3A H3A 0.96(3) . n C4A C9A 1.396(3) . y C4A C5A 1.402(3) . y C5A C6A 1.385(4) . y C5A H5A 0.93(3) . n C6A C7A 1.376(4) . y C6A H6A 1.03(3) . n C7A C8A 1.382(5) . y C7A H7A 1.02(4) . n C8A C9A 1.382(4) . y C8A H8A 0.97(3) . n C9A H9A 0.98(3) . n