Crystal structure of (<i>E</i>)-1,2-bis(6-bromo-9-hexyl-9<i>H</i>-carbazol-3-yl)ethene
Feng, Ying; Guo, Wei; Liu, Zhi; Luo, Xinyu; Zhang, Dingchao; Li, Li; Cui, Deliang; Acta Crystallographica Section E 74 (2018) 337–340; doi:10.1107/S2056989018002098

data_2242378
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-1,2-bis(6-bromo-9-hexyl-9<i>H</i>-carbazol-3-yl)ethene
;
_journal_coeditor_code           EX2004
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              337
_journal_page_last               340
_journal_paper_doi               10.1107/S2056989018002098
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C38 H40 Br2 N2'
_chemical_formula_sum            'C38 H40 Br2 N2'
_chemical_formula_weight         684.54
_chemical_name_systematic
;
(<i>E</i>)-1,2-Bis(6-bromo-9-hexyl-9<i>H</i>-carbazol-3-yl)ethene
;
_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                101.247(2)
_cell_angle_beta                 98.3920(10)
_cell_angle_gamma                104.990(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5553(12)
_cell_length_b                   11.4379(16)
_cell_length_c                   17.333(2)
_cell_measurement_reflns_used    7151
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.45
_cell_volume                     1572.0(4)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2005)
;
_computing_publication_material
;
SHELXTL (Bruker, 2005)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18097
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    2.608
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(APEX2; Bruker, 2005)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         7063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                5602
_reflns_number_total             7063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ex2004sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2242378
_cod_database_fobs_code          2242378