Ambipolar transistors based on chloro-substituted tetraphenylpentacene
Sato, Ryonosuke; Eda, Shohei; Sugiyama, Haruki; Uekusa, Hidehiro; Hamura, Toshiyuki; Mori, Takehiko; Journal of Materials Chemistry C 7 (2019) 3294–; doi:10.1039/C8TC06603E

data_7237626
_publ_section_title
;
 Ambipolar transistors based on chloro-substituted tetraphenylpentacene
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3294
_journal_paper_doi               10.1039/C8TC06603E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C46 H26 Br4'
_chemical_formula_sum            'C46 H26 Br4'
_chemical_formula_weight         898.31
_chemical_name_systematic        4Br4Ph
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-12-25 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                81.924(2)
_cell_angle_beta                 77.158(2)
_cell_angle_gamma                72.986(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3811(3)
_cell_length_b                   13.2135(4)
_cell_length_c                   13.8306(4)
_cell_measurement_reflns_used    20752
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.228
_cell_measurement_theta_min      3.288
_cell_volume                     1762.94(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'RIGAKU VM-SPIDER'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_unetI/netI     0.1285
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20752
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_min         3.288
_diffrn_source                   'rortating anode x-ray'
_exptl_absorpt_coefficient_mu    5.826
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'abscor T.Higashi RIGAKU'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.033
_refine_diff_density_max         2.259
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0915P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3937
_reflns_number_total             6332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc06603e2.cif
_cod_data_source_block           4Br
_cod_database_code               7237626
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.596
_shelx_estimated_absorpt_t_max   0.831
_shelx_res_checksum              16443
_shelx_hkl_checksum              50535