Thiadiazole dioxide-fused picene: acceptor ability, anion radical formation, and n-type charge transport characteristics
Yongfa Xie; Yoshiaki Shuku; Michio M. Matsushita; Kunio Awaga; Chem.Commun. 50 (2014) 4178–; doi:10.1039/C3CC49500K

data_7112221
_publ_section_title
;
 Thiadiazole dioxide-fused picene: acceptor ability, anion radical
 formation, and n-type charge transport characteristics
;
_journal_name_full               Chem.Commun.
_journal_page_first              4178
_journal_paper_doi               10.1039/C3CC49500K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C22 H12 N2 O2 S '
_chemical_formula_sum            'C22 H12 N2 O2 S'
_chemical_formula_weight         368.41
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   15.341(6)
_cell_length_b                   8.425(3)
_cell_length_c                   23.966(10)
_cell_measurement_reflns_used    4231
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.6
_cell_volume                     3098(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.146
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21508
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520.00
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3161
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1103P)^2^+4.8427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2642
_reflns_number_gt                2024
_reflns_number_total             3161
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc49500k.txt
_cod_data_source_block           '__PTDAO2(a)'
_cod_original_formula_sum        'C22 H12 N2 O2 S '
_cod_database_code               7112221