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_4109708
_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_formula_moiety         'C34 H44 N2'
_chemical_formula_sum            'C34 H44 N2'
_chemical_formula_weight         480.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.9200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2682(9)
_cell_length_b                   5.2745(3)
_cell_length_c                   17.6381(10)
_cell_measurement_reflns_used    6734
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.33
_cell_volume                     1410.09(14)
_computing_cell_refinement       'APEX 2 (Bruker, 2003a)'
_computing_data_collection       'APEX 2 (Bruker, 2003a)'
_computing_data_reduction        'SAINT (Bruker, 2003b)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001a)'
_computing_publication_material  'SHELXTL (Bruker, 2001a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD'
_diffrn_measurement_method       \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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14266
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.9736
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.634
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.634
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                2383
_reflns_number_total             2770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071923ysi20070524_092344_2.cif
_cod_data_source_block           OIND
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4109708