Organic single crystals of cyano-substituted <i>p</i>-phenylene vinylene derivatives as transistors with low surface trap density.
Deng, Jian; Wan, Yuejuan; Cai, Chang; Gu, Cheng; Ma, Yuguang; Chemical communications (Cambridge, England) 56 (2020) 13776–13779; doi:10.1039/d0cc06552h

data_7127412
_publ_section_title
;
 Organic single crystals of cyano-substituted <i>p</i>-phenylene vinylene
 derivatives as transistors with low surface trap density.
;
_journal_issue                   89
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13776
_journal_page_last               13779
_journal_paper_doi               10.1039/d0cc06552h
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_compound_source        'synthesis as described'
_chemical_formula_sum            'C28 H16 N2 S2'
_chemical_formula_weight         444.55
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'iterative - e.g. charge flipping method'
_atom_sites_solution_secondary   'iterative - e.g. charge flipping method'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-10-06T12:07:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-10-06 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.692(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9035(4)
_cell_length_b                   44.025(6)
_cell_length_c                   6.0394(6)
_cell_measurement_reflns_used    794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.72
_cell_measurement_theta_min      4.05
_cell_measurement_wavelength     1.54178
_cell_volume                     1032.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction
'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015), SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'quarter \C-circle diffractometer'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_orient_matrix_UB_11      0.087422
_diffrn_orient_matrix_UB_12      0.019424
_diffrn_orient_matrix_UB_13      0.210162
_diffrn_orient_matrix_UB_21      0.015359
_diffrn_orient_matrix_UB_22      0.028563
_diffrn_orient_matrix_UB_23      -0.14611
_diffrn_orient_matrix_UB_31      -0.386373
_diffrn_orient_matrix_UB_32      0.005604
_diffrn_orient_matrix_UB_33      0.015725
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_av_unetI/netI     0.126
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2056
_diffrn_reflns_point_group_measured_fraction_full 0.504
_diffrn_reflns_point_group_measured_fraction_max 0.489
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.099
_diffrn_reflns_theta_min         4.017
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.51
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2056
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1128P)^2^+1.7639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.256
_reflns_Friedel_coverage         0
_reflns_Friedel_fraction_full    0
_reflns_Friedel_fraction_max     0
_reflns_number_gt                1201
_reflns_number_total             2056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06552h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7127412--7127413.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7127412
_shelx_res_checksum              90543