9-(4-Ethynylphenyl)-9<i>H</i>-carbazole
Lin, Hai-Yao; Zhang, Xiao-Bo; Lu, Ping; Acta Crystallographica Section E 61 (2005) o3597–o3598; doi:10.1107/S1600536805031181

data_2207398
_publ_section_title
;
 9-(4-Ethynylphenyl)-9<i>H</i>-carbazole
;
_journal_coeditor_code           WW6431
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3597
_journal_page_last               o3598
_journal_paper_doi               10.1107/S1600536805031181
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C20 H13 N'
_chemical_formula_moiety         'C20 H13 N'
_chemical_formula_sum            'C20 H13 N'
_chemical_formula_weight         267.31
_chemical_name_systematic
;
9-(4-Ethynylphenyl)-9H-carbazole
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.868(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.753(3)
_cell_length_b                   5.7309(6)
_cell_length_c                   20.185(2)
_cell_measurement_reflns_used    2387
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      50.842
_cell_measurement_theta_min      6.271
_cell_volume                     2891.7(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8078
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.537
_exptl_crystal_size_mid          0.517
_exptl_crystal_size_min          0.427
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.0108(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   0.901
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.05P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2104
_reflns_number_total             3153
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6431.cif
_cod_data_source_block           I
_cod_original_cell_volume        2891.8(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207398
_cod_database_fobs_code          2207398