Crystal structure of 4-bromo-<i>N</i>-[(3,6-di-<i>tert</i>-butyl-9<i>H</i>-carbazol-1-yl)methylidene]aniline
Kubono, Koji; Matsumoto, Taisuke; Taneda, Masatsugu; Acta Crystallographica Section E 75 (2019) 1429–1431; doi:10.1107/S2056989019012374

data_2243087
_publ_section_title
;
 Crystal structure of
 4-bromo-<i>N</i>-[(3,6-di-<i>tert</i>-butyl-9<i>H</i>-carbazol-1-yl)methylidene]aniline
;
_journal_coeditor_code           IS5522
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1429
_journal_page_last               1431
_journal_paper_doi               10.1107/S2056989019012374
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C27 H29 Br N2'
_chemical_formula_moiety         'C27 H29 Br N2'
_chemical_formula_sum            'C27 H29 Br N2'
_chemical_formula_weight         461.42
_chemical_name_systematic
4-Bromo-<i>N</i>-[(3,6-di-<i>tert</i>-butyl-9<i>H</i>-carbazol-1-yl)methylidene]aniline
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 108.334(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.9949(5)
_cell_length_b                   23.5460(10)
_cell_length_c                   10.2919(6)
_cell_measurement_reflns_used    8890
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.29
_cell_volume                     2299.1(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2016)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      123
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19373
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.314
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0306P)^2^+1.3852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                4580
_reflns_number_total             5268
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            is5522sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2299.2(2)
_cod_database_code               2243087
_cod_database_fobs_code          2243087
_shelx_hkl_checksum              89889
_shelx_res_checksum              29485