<i>N</i>,<i>N</i>-Dimethyl-4-[(<i>E</i>)-2-(3,6,7-tribromo-9-butyl-9<i>H</i>-carbazol-2-yl)ethenyl]aniline
Kumar, Sushil; Thomas, K. R. Justin; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o1121–; doi:10.1107/S1600536812011336

data_2234185
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dimethyl-4-[(<i>E</i>)-2-(3,6,7-tribromo-9-butyl-9<i>H</i>-carbazol-2-yl)ethenyl]aniline
;
_journal_coeditor_code           GG2078
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1121
_journal_paper_doi               10.1107/S1600536812011336
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H25 Br3 N2'
_chemical_formula_moiety         'C26 H25 Br3 N2'
_chemical_formula_sum            'C26 H25 Br3 N2'
_chemical_formula_weight         605.21
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Dimethyl-4-[(<i>E</i>)-2-(3,6,7-tribromo-9-butyl-9<i>H</i>-
carbazol-2-yl)ethenyl]aniline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.308(3)
_cell_angle_beta                 101.957(3)
_cell_angle_gamma                90.127(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7304(3)
_cell_length_b                   11.3834(4)
_cell_length_c                   11.8197(4)
_cell_measurement_reflns_used    7879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3816
_cell_measurement_theta_min      4.2121
_cell_volume                     1161.62(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10766
_diffrn_reflns_theta_full        76.58
_diffrn_reflns_theta_max         76.58
_diffrn_reflns_theta_min         4.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.560
_exptl_absorpt_correction_T_max  0.7351
_exptl_absorpt_correction_T_min  0.2436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.810
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.89P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                4680
_reflns_number_total             4827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2078.cif
_cod_data_source_block           I
_cod_original_cell_volume        1161.62(7)
_cod_database_code               2234185
_cod_database_fobs_code          2234185