9-Ethyl-3,6-bis(2-thienyl)carbazole
Wang, Peng; Ju, Yi; Tang, Shi Ya; Wu, Jie Ying; Zhou, Hong Ping; Acta Crystallographica Section E 63 (2007) o3671–o3671; doi:10.1107/S1600536807033053

data_2215158
_publ_section_title
;
 9-Ethyl-3,6-bis(2-thienyl)carbazole
;
_journal_coeditor_code           HK2250
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3671
_journal_page_last               o3671
_journal_paper_doi               10.1107/S1600536807033053
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H17 N S2'
_chemical_formula_moiety         'C22 H17 N S2'
_chemical_formula_sum            'C22 H17 N S2'
_chemical_formula_weight         359.51
_chemical_name_systematic
;
9-Ethyl-3,6-bis(2-thienyl)carbazole
;
_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                70.674(5)
_cell_angle_beta                 69.206(5)
_cell_angle_gamma                87.850(5)
_cell_formula_units_Z            6
_cell_length_a                   13.826(5)
_cell_length_b                   14.436(5)
_cell_length_c                   15.525(5)
_cell_measurement_reflns_used    12368
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      1.49
_cell_volume                     2722.3(16)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type
'Bruker APEX II CCD area-detector diffractometer'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25041
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_correction_T_min  0.8657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.642
_refine_ls_extinction_coef       0.0022(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         12368
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0912P)^2^+1.7033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.2015
_reflns_number_gt                8498
_reflns_number_total             12368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2250.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2215158
_cod_database_fobs_code          2215158