Synthesis, Full Characterization, and Field Effect Transistor Behavior of a Stable Pyrene-Fused N-Heteroacene with Twelve Linearly Annulated Six-Membered Rings
Gu, Pei-Yang; Wang, Zongrui; Liu, Guangfeng; Yao, Huiying; Wang, Zilong; Li, Yang; Zhu, Jia; Li, Shuzhou; Zhang, Qichun; Chemistry of Materials  (2017) –; doi:10.1021/acs.chemmater.7b01318

data_4002760
_publ_section_title
;
 Synthesis, Full Characterization, and Field Effect Transistor Behavior of
 a Stable Pyrene-Fused N-Heteroacene with Twelve Linearly Annulated
 Six-Membered Rings
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.7b01318
_journal_year                    2017
_chemical_formula_sum            'C146 H170 N8 S4 Si2'
_chemical_formula_weight         2221.33
_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                 92.011(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.281(3)
_cell_length_b                   18.231(4)
_cell_length_c                   20.595(4)
_cell_measurement_reflns_used    3174
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.27
_cell_volume                     6109(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28238
_diffrn_reflns_theta_full        19.78
_diffrn_reflns_theta_max         19.78
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.925
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.721
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         5521
_refine_ls_number_restraints     752
_refine_ls_restrained_S_all      1.650
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_gt           0.1381
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.2945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3882
_refine_ls_wR_factor_ref         0.4330
_reflns_number_gt                3606
_reflns_number_total             5521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b01318_si_001.cif
_cod_data_source_block           07_a
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4002760