Synthesis, Characterization, and Application of Indolo[3,2-b]carbazole Semiconductors
Pierre-Luc T. Boudreault; Salem Wakim; Nicolas Blouin; Michel Simard; Christian Tessier; Ye Tao; Mario Leclerc; Journal of the American Chemical Society 129 (2007) 9125–9136; doi:10.1021/ja071923y

data_4109711
_publ_contact_author_address
;      
      Canada Research Chair on Electroactive and Photoactive Polymers
      D\'epartement de Chimie
      Universit\'e Laval
      Qu\'ebec, Canada
      G1K 7P4
;
_publ_contact_author_email       mario.leclerc@chm.ulaval.ca
_publ_contact_author_fax         '418 656-7916'
_publ_contact_author_name        'Dr. Mario Leclerc'
_publ_contact_author_phone       '418 656-5140'
_publ_section_title
;
 Synthesis, Characterization, and Application of Indolo[3,2-b]carbazole
 Semiconductors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9125
_journal_page_last               9136
_journal_paper_doi               10.1021/ja071923y
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C38 H40 N2 S2'
_chemical_formula_sum            'C38 H40 N2 S2'
_chemical_formula_weight         588.84
_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                 95.011(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9131(10)
_cell_length_b                   9.5697(6)
_cell_length_c                   18.8066(11)
_cell_measurement_reflns_used    10476
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      70.99
_cell_measurement_theta_min      3.27
_cell_volume                     3211.6(3)
_computing_cell_refinement       'SMART (Bruker, 2001b)'
_computing_data_collection       'SMART (Bruker, 2001b)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39782
_diffrn_reflns_theta_full        71.97
_diffrn_reflns_theta_max         71.97
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         105
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.8300
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6166
_refine_ls_number_restraints     582
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                4257
_reflns_number_total             6166
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja071923ysi20070524_092344_5.cif
_cod_data_source_block           HTIND
_cod_database_code               4109711