<i>N</i>^2^-(7-Bromo-9-butyl-9<i>H</i>-carbazol-2-yl)-9,9-diethyl-<i>N</i>^2^,<i>N</i>^7^,<i>N</i>^7^-triphenyl-9<i>H</i>-fluorene-2,7-diamine
Baheti, Abhishek; Thomas, K. R. Justin; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o860–o861; doi:10.1107/S160053681200791X

data_2233758
_publ_section_title
;
 <i>N</i>^2^-(7-Bromo-9-butyl-9<i>H</i>-carbazol-2-yl)-9,9-diethyl-<i>N</i>^2^,<i>N</i>^7^,<i>N</i>^7^-triphenyl-9<i>H</i>-fluorene-2,7-diamine
;
_journal_coeditor_code           BT5825
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o860
_journal_page_last               o861
_journal_paper_doi               10.1107/S160053681200791X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C51 H46 Br N3'
_chemical_formula_moiety         'C51 H46 Br N3'
_chemical_formula_sum            'C51 H46 Br N3'
_chemical_formula_weight         780.82
_chemical_name_systematic
;
<i>N</i>^2^-(7-Bromo-9-butyl-9<i>H</i>-carbazol-2-yl)-9,9-diethyl-
<i>N</i>^2^,<i>N</i>^7^,<i>N</i>^7^-triphenyl-9<i>H</i>-fluorene-2,7-diamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.114(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6585(2)
_cell_length_b                   10.6744(2)
_cell_length_c                   43.6607(6)
_cell_measurement_reflns_used    7520
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.7740
_cell_measurement_theta_min      3.0360
_cell_volume                     4032.56(13)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            17423
_diffrn_reflns_theta_full        75.00
_diffrn_reflns_theta_max         75.00
_diffrn_reflns_theta_min         4.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.83592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8220
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+2.7341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                7219
_reflns_number_total             8220
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5825.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233758
_cod_database_fobs_code          2233758