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_4109712
_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         'C46 H52 N2'
_chemical_formula_sum            'C46 H52 N2'
_chemical_formula_weight         632.90
_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                108.129(2)
_cell_angle_beta                 103.6370(10)
_cell_angle_gamma                90.2190(10)
_cell_formula_units_Z            4
_cell_length_a                   10.3511(2)
_cell_length_b                   17.6271(3)
_cell_length_c                   21.9274(4)
_cell_measurement_reflns_used    16369
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.08
_cell_measurement_theta_min      2.65
_cell_volume                     3682.15(13)
_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      200(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47360
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        -0.57
_diffrn_standards_number         145
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.8000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            'orange - yellow'
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00157(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         12934
_refine_ls_number_restraints     1769
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0736
_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^)+(0.1198P)^2^+1.7268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2284
_reflns_number_gt                9414
_reflns_number_total             12934
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja071923ysi20070524_092344_6.cif
_cod_data_source_block           3POIND
_cod_original_cell_volume        3682.14(12)
_cod_database_code               4109712