Effect of Molecular Packing on Field-Effect Performance of Single Crystals of Thienyl-Substituted Pyrenes
Ashizawa, Minoru; Yamada, Koichi; Fukaya, Atsuko; Kato, Reizo; Hara, Kouji; Takeya, Jun; Chemistry of Materials 20 (2008) 4883–; doi:10.1021/cm703499q

data_4001143
_publ_section_title
;
 Effect of Molecular Packing on Field-Effect Performance of Single
 Crystals of Thienyl-Substituted Pyrenes
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4883
_journal_paper_doi               10.1021/cm703499q
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'C32 H18 S4 '
_chemical_formula_sum            'C32 H18 S4'
_chemical_formula_weight         530.73
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.158(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.192(14)
_cell_length_b                   6.135(5)
_cell_length_c                   15.912(17)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1244(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.210
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9825
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             548.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.58
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     167
_refine_ls_number_reflns         593
_refine_ls_R_factor_gt           0.1144
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    18146400.0000    24111100.0000    6024960.0000
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2415
_reflns_number_gt                582
_reflns_number_total             2833
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm703499q-file001.cif
_cod_data_source_block           '__1b'
_cod_original_cell_volume        1243(2)
_cod_original_formula_sum        'C32 H18 S4 '
_cod_database_code               4001143