<i>N</i>-(2,6-Dibromophenyl)formamide
Omondi, Bernard; Levendis, Demetrius C.; Layh, Marcus; Fernandes, Manuel A.; Acta Crystallographica Section C 65 (2009) o160–o162; doi:10.1107/S010827010900780X

data_2017047
_publ_section_title
;
 <i>N</i>-(2,6-Dibromophenyl)formamide
;
_journal_coeditor_code           GD3278
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o160
_journal_page_last               o162
_journal_paper_doi               10.1107/S010827010900780X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C7 H5 Br2 N O'
_chemical_formula_moiety         'C7 H5 Br2 N O'
_chemical_formula_sum            'C7 H5 Br2 N O'
_chemical_formula_weight         278.94
_chemical_name_systematic
;
<i>N</i>-(2,6-Dibromophenyl)formamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.2946(5)
_cell_length_b                   13.8755(16)
_cell_length_c                   14.2541(19)
_cell_measurement_reflns_used    5600
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.85
_cell_volume                     849.40(18)
_computing_cell_refinement       'Please give details'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), PLATON (Spek, 2009) and DIAMOND
(Brandenburg, 1999)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5541
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    9.482
_exptl_absorpt_correction_T_max  0.4658
_exptl_absorpt_correction_T_min  0.0685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.343
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.055(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0246P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                1841
_reflns_number_total             2100
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3278.cif
_cod_data_source_block           I
_cod_database_code               2017047
_cod_database_fobs_code          2017047