1,3,6-Tribromo-9-ethyl-9<i>H</i>-carbazole
Bezuglyi, Mkola; Bagdziunas, Gintautas; Grazulevicius, Juozas Vidas; IUCrData 1 (2016) x160708–; doi:10.1107/S2414314616007082

data_1543228
_publ_section_title
;
 1,3,6-Tribromo-9-ethyl-9<i>H</i>-carbazole
;
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160708
_journal_paper_doi               10.1107/S2414314616007082
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C14 H10 Br3 N'
_chemical_formula_moiety         'C14 H10 Br3 N'
_chemical_formula_sum            'C14 H10 Br3 N'
_chemical_formula_weight         431.95
_chemical_name_systematic
;
1,3,6-Tribromo-9-ethyl-9<i>H</i>-carbazole
;
_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                90.0000
_cell_angle_beta                 108.45(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.17(6)
_cell_length_b                   4.267(13)
_cell_length_c                   20.22(6)
_cell_measurement_reflns_used    2508
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.03
_cell_volume                     1405(8)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11828
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.619
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824.00
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3226
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2493
_reflns_number_gt                1894
_reflns_number_total             3226
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            sj4018sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1405(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1543228
_cod_database_fobs_code          1543228