#------------------------------------------------------------------------------ #$Date: 2025-08-04 08:03:09 +0100 (Mon, 04 Aug 2025) $ #$Revision: 301442 $ #$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051339.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_7051339 _journal_issue 10 _journal_name_full 'New Journal of Chemistry' _journal_page_first 787 _journal_page_last 798 _journal_paper_doi 10.1039/b004641h _journal_volume 24 _journal_year 2000 _chemical_formula_sum 'C6 H24 Br4 N4 O' _chemical_formula_weight 487.92 _space_group_IT_number 41 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'A 2 -2ab' _symmetry_space_group_name_H-M 'A b a 2' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 14.286(3) _cell_length_b 16.187(3) _cell_length_c 14.162(3) _cell_measurement_temperature 100(2) _cell_volume 3274.9(11) _diffrn_ambient_temperature 100(2) _exptl_crystal_density_diffrn 1.975 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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 ; _cod_database_code 7051339 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/2, -y+1, z+1/2' '-x+1/2, y+1, 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.15490(4) 0.01976(4) 0.25843(5) 0.01285(19) Uani 1 1 d . . . Br2 Br -0.03109(4) -0.30029(4) -0.09188(5) 0.01286(19) Uani 1 1 d . . . Br3 Br 0.0000 0.0000 -0.00035(7) 0.0121(2) Uani 1 2 d S . . Br4 Br 0.5000 0.0000 0.13191(8) 0.0169(2) Uani 1 2 d S . . Br5 Br 0.20178(4) -0.25087(4) 0.12620(5) 0.01411(19) Uani 1 1 d . . . O1 O 0.2125(6) 0.1660(5) -0.1352(5) 0.048(2) Uani 1 1 d . . . H101 H 0.162(9) 0.202(8) -0.139(8) 0.05(3) Uiso 1 1 d . . . N1 N 0.3525(4) 0.0873(4) -0.0120(4) 0.0144(12) Uani 1 1 d . . . H13 H 0.3452 0.0832 -0.0756 0.017 Uiso 1 1 calc R . . H12 H 0.4073 0.0629 0.0052 0.017 Uiso 1 1 calc R . . H11 H 0.3536 0.1415 0.0050 0.017 Uiso 1 1 calc R . . N2 N 0.2065(4) -0.0509(4) -0.0841(4) 0.0129(12) Uani 1 1 d . . . H22 H 0.2355 -0.0214 -0.1313 0.016 Uiso 1 1 calc R . . H21 H 0.1488 -0.0274 -0.0737 0.016 Uiso 1 1 calc R . . N3 N 0.1158(4) -0.2227(4) -0.2388(4) 0.0127(11) Uani 1 1 d . . . H32 H 0.0887 -0.2537 -0.1916 0.015 Uiso 1 1 calc R . . H31 H 0.1728 -0.2460 -0.2529 0.015 Uiso 1 1 calc R . . N4 N -0.0224(4) -0.3638(4) -0.3163(4) 0.0135(12) Uani 1 1 d . . . H43 H -0.0810 -0.3440 -0.3273 0.016 Uiso 1 1 calc R . . H42 H -0.0106 -0.3630 -0.2532 0.016 Uiso 1 1 calc R . . H41 H -0.0182 -0.4166 -0.3380 0.016 Uiso 1 1 calc R . . C1 C 0.2731(5) 0.0452(5) 0.0363(5) 0.0157(15) Uani 1 1 d . . . H1B H 0.2143 0.0752 0.0224 0.019 Uiso 1 1 calc R . . H1A H 0.2832 0.0467 0.1054 0.019 Uiso 1 1 calc R . . C2 C 0.2636(5) -0.0443(4) 0.0042(5) 0.0164(14) Uani 1 1 d . . . H2B H 0.3266 -0.0678 -0.0072 0.020 Uiso 1 1 calc R . . H2A H 0.2335 -0.0770 0.0549 0.020 Uiso 1 1 calc R . . C3 C 0.1932(5) -0.1383(5) -0.1162(4) 0.0127(14) Uani 1 1 d . . . H3B H 0.1634 -0.1713 -0.0657 0.015 Uiso 1 1 calc R . . H3A H 0.2545 -0.1635 -0.1316 0.015 Uiso 1 1 calc R . . C4 C 0.1308(5) -0.1369(5) -0.2039(5) 0.0162(14) Uani 1 1 d . . . H4B H 0.0698 -0.1114 -0.1881 0.019 Uiso 1 1 calc R . . H4A H 0.1607 -0.1033 -0.2539 0.019 Uiso 1 1 calc R . . C5 C 0.0548(5) -0.2255(5) -0.3242(5) 0.0146(14) Uani 1 1 d . . . H5B H 0.0801 -0.1871 -0.3723 0.017 Uiso 1 1 calc R . . H5A H -0.0087 -0.2061 -0.3070 0.017 Uiso 1 1 calc R . . C6 C 0.0478(5) -0.3108(4) -0.3664(5) 0.0136(14) Uani 1 1 d . . . H6B H 0.0298 -0.3061 -0.4337 0.016 Uiso 1 1 calc R . . H6A H 0.1099 -0.3378 -0.3635 0.016 Uiso 1 1 calc R . . 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 Br1 0.0117(3) 0.0180(4) 0.0088(3) 0.0005(2) -0.0029(2) 0.0010(2) Br2 0.0111(3) 0.0186(4) 0.0089(3) -0.0004(3) 0.0008(2) 0.0016(2) Br3 0.0086(4) 0.0171(5) 0.0104(4) 0.000 0.000 0.0010(3) Br4 0.0149(5) 0.0176(5) 0.0181(5) 0.000 0.000 -0.0017(4) Br5 0.0084(3) 0.0178(4) 0.0162(3) -0.0039(3) -0.0011(3) 0.0018(2) O1 0.057(5) 0.061(5) 0.025(3) 0.003(3) 0.003(3) 0.044(4) N1 0.013(3) 0.019(3) 0.011(3) -0.003(2) 0.002(2) -0.008(2) N2 0.008(2) 0.020(3) 0.011(3) -0.006(2) 0.001(2) -0.003(2) N3 0.008(2) 0.018(3) 0.012(2) -0.001(2) 0.000(2) 0.001(2) N4 0.010(2) 0.014(3) 0.016(3) -0.001(2) -0.001(2) -0.001(2) C1 0.012(3) 0.023(4) 0.012(3) -0.005(3) 0.000(3) -0.005(3) C2 0.016(3) 0.021(4) 0.012(3) 0.003(3) -0.003(3) 0.000(3) C3 0.012(3) 0.013(4) 0.013(3) 0.004(3) 0.001(2) 0.003(2) C4 0.014(3) 0.017(4) 0.017(3) 0.001(3) -0.005(3) -0.006(3) C5 0.017(3) 0.014(4) 0.012(3) -0.002(3) -0.005(3) -0.002(3) C6 0.019(3) 0.013(3) 0.009(3) 0.003(3) 0.001(3) -0.001(3) 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 1.489(9) . ? N2 C2 1.496(9) . ? N2 C3 1.498(9) . ? N3 C4 1.490(9) . ? N3 C5 1.491(9) . ? N4 C6 1.497(9) . ? C1 C2 1.524(10) . ? C3 C4 1.529(9) . ? C5 C6 1.510(10) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30652877