Synthesis of tetrachloro-azapentacene as an ambipolar organic semiconductor with high and balanced carrier mobilities.
Song, Cheng-Li; Ma, Chong-Bo; Yang, Feng; Zeng, Wei-Jing; Zhang, Hao-Li; Gong, Xiong; Organic letters 13 (2011) 2880–2883; doi:10.1021/ol2008999

data_1502202
_publ_section_title
;
 Synthesis of tetrachloro-azapentacene as an ambipolar organic
 semiconductor with high and balanced carrier mobilities.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2880
_journal_page_last               2883
_journal_paper_doi               10.1021/ol2008999
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C43 H51 Br2 N Si2'
_chemical_formula_weight         797.85
_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
_audit_update_record
;
2011-04-06 # Formatted by publCIF
;
_cell_angle_alpha                78.327(16)
_cell_angle_beta                 87.401(17)
_cell_angle_gamma                88.636(14)
_cell_formula_units_Z            2
_cell_length_a                   8.054(7)
_cell_length_b                   15.351(13)
_cell_length_c                   17.569(15)
_cell_measurement_reflns_used    948
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.92
_cell_measurement_theta_min      2.71
_cell_volume                     2125(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1901
_diffrn_reflns_av_sigmaI/netI    0.4980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10724
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  0.7817
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7398
_refine_ls_number_restraints     1722
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.3335
_refine_ls_R_factor_gt           0.0945
_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^)+(0.0782P)^2^+0.2850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2607
_reflns_number_gt                2091
_reflns_number_total             7398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol2008999_si_002.cif
_cod_data_source_block           p-1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1502202