#------------------------------------------------------------------------------ #$Date: 2020-02-10 12:53:53 +0200 (Mon, 10 Feb 2020) $ #$Revision: 247991 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557275.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_1557275 loop_ _publ_author_name 'Butts, Craig P.' 'Eberson, Lennart' 'Gonzales-Luque, Remedios' 'Hartshorn, Chris M.' 'Hartshorn, Michael P.' 'Merchan, Manuela' 'Robinson, Ward T.' 'Roos, Bjorn O.' 'Vallance, Claire' 'Wood, Bryan R.' _publ_section_title ; Photochemical Nitration by Tetranitromethane. Part XL. Regiochemistry of Trinitromethyl Attachment in the Photolysis of Benzofuran with Tetranitromethane ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 984 _journal_page_last 999 _journal_paper_doi 10.3891/acta.chem.scand.51-0984 _journal_volume 51 _journal_year 1997 _chemical_formula_sum 'C8 H5 N O3' _chemical_formula_weight 163.13 _chemical_name_common ; 3-Nitrobenzofuran ; _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.36(3) _cell_angle_beta 70.79(2) _cell_angle_gamma 73.54(3) _cell_formula_units_Z 2 _cell_length_a 6.511(2) _cell_length_b 6.846(2) _cell_length_c 8.819(2) _cell_volume 344.70(18) _diffrn_ambient_temperature 153 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.123 _exptl_crystal_density_diffrn 1.572 _refine_ls_number_reflns 1307 _refine_ls_R_factor_gt 0.039 _refine_ls_wR_factor_gt 0.104 _cod_data_source_file Acta-Chem-Scand-1997-51-984-2.cif _cod_data_source_block 1 _cod_original_cell_volume 344.7(2) _cod_database_code 1557275 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O Uiso 0.2895(2) 0.1753(2) 0.07470(10) 1.000 0.0280(10) . . . . O11 O Uiso -0.2668(2) 0.1900(2) 0.46190(10) 1.000 0.0400(10) . . . . O12 O Uiso -0.4519(2) 0.2888(2) 0.27600(10) 1.000 0.0380(10) . . . . N1 N Uiso -0.2770(2) 0.2351(2) 0.3176(2) 1.000 0.0270(10) . . . . C2 C Uiso 0.1285(2) 0.1770(2) 0.2176(2) 1.000 0.0260(10) . . . . C3 C Uiso -0.0749(2) 0.2254(2) 0.1896(2) 1.000 0.0220(10) . . . . C3A C Uiso -0.0468(2) 0.2586(2) 0.0153(2) 1.000 0.0210(10) . . . . C4 C Uiso -0.1823(2) 0.3101(2) -0.0915(2) 1.000 0.0250(10) . . . . C5 C Uiso -0.0787(3) 0.3246(2) -0.2584(2) 1.000 0.0300(10) . . . . C6 C Uiso 0.1528(3) 0.2892(2) -0.3191(2) 1.000 0.0310(10) . . . . C7 C Uiso 0.2892(3) 0.2383(2) -0.2152(2) 1.000 0.0290(10) . . . . C7A C Uiso 0.1834(2) 0.2247(2) -0.0493(2) 1.000 0.0230(10) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 O1 C7A 106.48(13) . . . yes O11 N1 O12 124.06(15) . . . yes O11 N1 C3 118.43(14) . . . yes O12 N1 C3 117.51(14) . . . yes O1 C2 C3 110.70(14) . . . yes N1 C3 C2 123.50(15) . . . yes N1 C3 C3A 127.96(14) . . . yes C2 C3 C3A 108.52(14) . . . no C3 C3A C4 137.41(14) . . . no C3 C3A C7A 103.32(13) . . . no C4 C3A C7A 119.28(15) . . . no C3A C4 C5 117.42(15) . . . no C4 C5 C6 121.85(17) . . . no C5 C6 C7 121.47(15) . . . no C6 C7 C7A 115.97(17) . . . no O1 C7A C3A 110.98(14) . . . yes O1 C7A C7 125.01(15) . . . yes C3A C7A C7 124.01(16) . . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C2 1.3492(19) . . yes O1 C7A 1.384(2) . . yes O11 N1 1.2297(19) . . yes O12 N1 1.232(2) . . yes N1 C3 1.425(2) . . yes C2 C3 1.356(2) . . no C3 C3A 1.436(2) . . no C3A C4 1.396(2) . . no C3A C7A 1.397(2) . . no C4 C5 1.387(2) . . no C5 C6 1.401(3) . . no C6 C7 1.381(3) . . no C7 C7A 1.382(2) . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7A O1 C2 C3 -0.03(16) . . . . no C2 O1 C7A C3A 0.16(17) . . . . no C2 O1 C7A C7 -179.58(14) . . . . no O11 N1 C3 C2 -2.7(2) . . . . no O11 N1 C3 C3A 175.94(15) . . . . no O12 N1 C3 C2 177.24(14) . . . . no O12 N1 C3 C3A -4.1(2) . . . . no O1 C2 C3 N1 178.75(13) . . . . no O1 C2 C3 C3A -0.11(17) . . . . no N1 C3 C3A C4 1.0(3) . . . . no N1 C3 C3A C7A -178.60(14) . . . . no C2 C3 C3A C4 179.80(17) . . . . no C2 C3 C3A C7A 0.19(16) . . . . no C3 C3A C4 C5 -179.48(16) . . . . no C7A C3A C4 C5 0.1(2) . . . . no C3 C3A C7A O1 -0.22(16) . . . . no C3 C3A C7A C7 179.53(14) . . . . no C4 C3A C7A O1 -179.92(14) . . . . no C4 C3A C7A C7 -0.2(2) . . . . no C3A C4 C5 C6 0.0(2) . . . . no C4 C5 C6 C7 -0.1(2) . . . . no C5 C6 C7 C7A 0.0(2) . . . . no C6 C7 C7A O1 179.83(14) . . . . no C6 C7 C7A C3A 0.1(2) . . . . no