#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008818.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_2008818 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1337 _journal_page_last 1339 _publ_section_title ; 5,7-Diphenyl[1,2,4]triazolo[1,5-a]pyrimidine at 122 K ; loop_ _publ_author_name 'Surdykowski, Andrzej' 'Sz\/lyk, Edward' 'Larsen, Sine' _chemical_formula_moiety 'C17 H12 N4' _chemical_formula_sum 'C17 H12 N4' _chemical_formula_analytical 'C17 H12 N4' _chemical_formula_weight 272.31 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.8427(12) _cell_length_b 10.2644(13) _cell_length_c 16.961(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1365.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 122(2) _exptl_crystal_density_diffrn 1.325 _diffrn_ambient_temperature 122(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 N1 -0.09598(14) -0.00579(10) -0.01856(7) 0.0232(2) Uani d . 1 . . N N4 0.27739(14) -0.11291(10) -0.11457(6) 0.0217(2) Uani d . 1 . . N N8 0.04335(13) 0.01210(9) -0.06529(6) 0.0193(2) Uani d . 1 . . N C6 0.25167(17) 0.11874(12) -0.13728(7) 0.0215(3) Uani d . 1 . . C N3 0.04931(14) -0.19742(10) -0.03465(7) 0.0247(3) Uani d . 1 . . N C3A 0.13076(16) -0.10364(11) -0.07403(7) 0.0208(3) Uani d . 1 . . C C76 0.07171(18) 0.35958(12) -0.05933(8) 0.0237(3) Uani d . 1 . . C C5 0.33779(16) -0.00309(12) -0.14500(7) 0.0207(3) Uani d . 1 . . C C72 -0.17340(19) 0.24685(13) -0.11193(8) 0.0267(3) Uani d . 1 . . C C7 0.10032(17) 0.12690(11) -0.09727(7) 0.0199(3) Uani d . 1 . . C C74 -0.1893(2) 0.47624(13) -0.08302(8) 0.0303(3) Uani d . 1 . . C C56 0.55060(18) 0.07310(13) -0.24633(8) 0.0275(3) Uani d . 1 . . C C71 -0.00338(17) 0.24630(11) -0.08797(7) 0.0202(3) Uani d . 1 . . C C54 0.8231(2) -0.03325(16) -0.25842(8) 0.0323(3) Uani d . 1 . . C C51 0.50457(17) -0.01249(12) -0.18606(7) 0.0224(3) Uani d . 1 . . C C2 -0.08428(18) -0.13270(13) -0.00293(8) 0.0251(3) Uani d . 1 . . C C52 0.61896(17) -0.10997(13) -0.16286(8) 0.0248(3) Uani d . 1 . . C C55 0.7099(2) 0.06247(15) -0.28242(8) 0.0325(3) Uani d . 1 . . C C53 0.77735(18) -0.11984(14) -0.19909(8) 0.0283(3) Uani d . 1 . . C C75 -0.0225(2) 0.47417(12) -0.05588(8) 0.0291(3) Uani d . 1 . . C C73 -0.2650(2) 0.36267(14) -0.11063(8) 0.0310(3) Uani d . 1 . . C H6 0.298(2) 0.1962(16) -0.1623(9) 0.024(4) Uiso d . 1 . . H H53 0.855(2) -0.1881(15) -0.1818(9) 0.024(4) Uiso d . 1 . . H H2 -0.172(2) -0.1759(16) 0.0297(10) 0.032(4) Uiso d . 1 . . H H52 0.583(2) -0.1754(16) -0.1204(10) 0.031(4) Uiso d . 1 . . H H74 -0.253(2) 0.5591(17) -0.0820(10) 0.037(4) Uiso d . 1 . . H H72 -0.226(2) 0.1635(17) -0.1313(10) 0.035(5) Uiso d . 1 . . H H54 0.940(2) -0.0394(19) -0.2841(12) 0.047(5) Uiso d . 1 . . H H73 -0.385(3) 0.364(2) -0.1322(12) 0.052(6) Uiso d . 1 . . H H55 0.737(2) 0.1263(18) -0.3246(11) 0.040(5) Uiso d . 1 . . H H56 0.470(2) 0.1438(17) -0.2639(10) 0.030(4) Uiso d . 1 . . H H75 0.032(2) 0.5517(18) -0.0359(11) 0.038(5) Uiso d . 1 . . H H76 0.186(3) 0.3610(18) -0.0400(11) 0.041(5) Uiso d . 1 . . 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 N1 0.0202(6) 0.0187(5) 0.0307(5) -0.0001(4) 0.0028(4) 0.0014(4) N4 0.0206(6) 0.0169(5) 0.0275(5) 0.0006(4) -0.0025(4) -0.0003(4) N8 0.0183(5) 0.0139(4) 0.0257(5) 0.0003(4) -0.0009(4) 0.0006(4) C6 0.0223(6) 0.0165(5) 0.0257(6) -0.0015(5) -0.0017(5) 0.0019(5) N3 0.0221(6) 0.0165(5) 0.0355(6) -0.0017(4) -0.0014(5) 0.0021(4) C3A 0.0217(6) 0.0149(5) 0.0259(6) -0.0002(5) -0.0039(5) -0.0002(4) C76 0.0293(7) 0.0170(5) 0.0248(6) -0.0030(5) 0.0019(5) 0.0003(4) C5 0.0219(6) 0.0181(6) 0.0221(5) -0.0004(5) -0.0033(5) -0.0004(5) C72 0.0264(7) 0.0207(6) 0.0330(7) 0.0017(5) -0.0047(6) -0.0014(5) C7 0.0235(6) 0.0136(5) 0.0227(6) -0.0017(5) -0.0054(5) 0.0011(4) C74 0.0409(8) 0.0194(6) 0.0305(7) 0.0100(6) 0.0115(6) 0.0045(5) C56 0.0286(7) 0.0289(6) 0.0249(6) 0.0003(6) 0.0004(6) 0.0007(5) C71 0.0239(7) 0.0150(5) 0.0218(5) 0.0005(5) 0.0000(5) 0.0011(4) C54 0.0262(7) 0.0436(8) 0.0272(6) -0.0030(6) 0.0049(6) -0.0096(6) C51 0.0225(6) 0.0213(6) 0.0235(6) -0.0009(5) -0.0009(5) -0.0040(5) C2 0.0230(7) 0.0192(6) 0.0330(6) -0.0025(5) 0.0011(5) 0.0029(5) C52 0.0241(7) 0.0230(6) 0.0272(6) 0.0006(5) -0.0002(5) -0.0023(5) C55 0.0343(8) 0.0388(8) 0.0243(6) -0.0038(7) 0.0053(6) 0.0006(6) C53 0.0246(7) 0.0301(7) 0.0304(6) 0.0027(6) -0.0008(5) -0.0070(5) C75 0.0412(8) 0.0171(6) 0.0289(6) -0.0016(5) 0.0090(6) -0.0026(5) C73 0.0291(8) 0.0289(7) 0.0350(7) 0.0086(6) -0.0002(6) 0.0015(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 N1 C2 . 1.3325(16) yes N1 N8 . 1.3624(15) yes N4 C5 . 1.3272(16) yes N4 C3A . 1.3432(17) yes N8 C7 . 1.3719(15) yes N8 C3A . 1.3796(15) yes C6 C7 . 1.3698(18) yes C6 C5 . 1.4273(17) yes N3 C3A . 1.3346(16) yes N3 C2 . 1.3523(18) yes C76 C71 . 1.3910(17) no C76 C75 . 1.3905(19) no C5 C51 . 1.4850(18) no C72 C73 . 1.3894(19) no C72 C71 . 1.3940(19) no C7 C71 . 1.4793(17) no C74 C73 . 1.390(2) no C74 C75 . 1.386(2) no C56 C51 . 1.3954(18) no C56 C55 . 1.396(2) no C54 C55 . 1.385(2) no C54 C53 . 1.390(2) no C51 C52 . 1.4004(18) no C52 C53 . 1.3896(19) no _cod_database_code 2008818