Role of Perfluorophenyl Group in the Side Chain of Small-Molecule n-Type Organic Semiconductors in Stress Stability of Single-Crystal Transistors
Kumagai, Shohei; Yu, Craig P.; Nakano, Shunsuke; Annaka, Tatsuro; Mitani, Masato; Yano, Masafumi; Ishii, Hiroyuki; Takeya, Jun; Okamoto, Toshihiro; The Journal of Physical Chemistry Letters  (2021) 2095–2101; doi:10.1021/acs.jpclett.0c03012

data_8000481
_publ_section_title
;
 Role of Perfluorophenyl Group in the Side Chain of Small-Molecule n-Type
 Organic Semiconductors in Stress Stability of Single-Crystal Transistors
;
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              2095
_journal_page_last               2101
_journal_paper_doi               10.1021/acs.jpclett.0c03012
_journal_year                    2021
_chemical_formula_moiety         'C38 H14 F10 N4 O4'
_chemical_formula_sum            'C38 H14 F10 N4 O4'
_chemical_formula_weight         780.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.913(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   4.8681(6)
_cell_length_b                   7.9922(9)
_cell_length_c                   37.653(5)
_cell_measurement_reflns_used    4969
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.03
_cell_measurement_theta_min      3.52
_cell_volume                     1463.1(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.2046
_diffrn_reflns_av_unetI/netI     0.2046
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            16398
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.252
_diffrn_reflns_theta_min         4.704
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784.00
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2389
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0859P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.2429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                818
_reflns_number_total             2675
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jz0c03012_si_002.cif
_cod_data_source_block           F5PhC2BQQDI
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8000481
_shelx_res_checksum              99360
_shelx_hkl_checksum              35340