Organic Micro-Electronics : Design, Synthesis, and Characterizaton of Ladder Oligo(para-aniline)s
Salem Wakim; Jimmy Bouchard; Michel Simard; Nicolas Drolet; Ye Tao; Mario Leclerc; Chemistry of Materials  (2004) –; doi:10.1021/cm049786g

data_4000471
_publ_section_title
;
Organic Micro-Electronics : Design, Synthesis, and Characterizaton of Ladder
Oligo(para-aniline)s
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049786g
_journal_year                    2004
_chemical_formula_moiety         'C36 H48 N2'
_chemical_formula_sum            'C36 H48 N2'
_chemical_formula_weight         508.76
_chemical_melting_point          151
_chemical_name_systematic
;
 5,11-dioctyl-6,12-dimethylindolo[3,2-b]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
_cell_angle_alpha                96.841(4)
_cell_angle_beta                 92.152(4)
_cell_angle_gamma                102.594(4)
_cell_formula_units_Z            1
_cell_length_a                   5.3266(4)
_cell_length_b                   9.5576(6)
_cell_length_c                   15.3294(9)
_cell_measurement_reflns_used    4839
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      127.6
_cell_measurement_theta_min      5.8
_cell_volume                     754.59(9)
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker AXS SMART 2K/Platform'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9563
_diffrn_reflns_theta_full        63.96
_diffrn_reflns_theta_max         63.96
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0.06
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  'see text'
_diffrn_standards_number         47
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.7460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             278
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.02
_refine_ls_extinction_coef       'not refined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0871
_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^)+(0.1616P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2251
_reflns_number_gt                1469
_reflns_number_total             2412
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000471