<i>N</i>-(4-Bromophenyl)-4-nitrobenzamide
Saeed, Sohail; Jasinski, Jerry P.; Butcher, Ray J.; Acta Crystallographica Section E 67 (2011) o279–; doi:10.1107/S1600536811000122

data_2229190
_publ_section_title
;
 <i>N</i>-(4-Bromophenyl)-4-nitrobenzamide
;
_journal_coeditor_code           PV2370
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o279
_journal_paper_doi               10.1107/S1600536811000122
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H9 Br N2 O3'
_chemical_formula_moiety         'C13 H9 Br N2 O3'
_chemical_formula_sum            'C13 H9 Br N2 O3'
_chemical_formula_weight         321.13
_chemical_name_systematic
;
<i>N</i>-(4-Bromophenyl)-4-nitrobenzamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.0333(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.57903(6)
_cell_length_b                   12.92579(15)
_cell_length_c                   20.5614(3)
_cell_measurement_reflns_used    7736
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.8650
_cell_measurement_theta_min      5.5124
_cell_volume                     1210.24(3)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8049
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.03
_diffrn_reflns_theta_min         5.52
_exptl_absorpt_coefficient_mu    4.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.6292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                2329
_reflns_number_total             2434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2370.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229190
_cod_database_fobs_code          2229190