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_7112223
_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         'C30 H32 N3 O2 S '
_chemical_formula_sum            'C30 H32 N3 O2 S'
_chemical_formula_weight         498.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.697(4)
_cell_angle_beta                 105.9266(18)
_cell_angle_gamma                92.225(3)
_cell_formula_units_Z            2
_cell_length_a                   10.225(3)
_cell_length_b                   11.268(3)
_cell_length_c                   12.197(3)
_cell_measurement_reflns_used    3297
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.1
_cell_volume                     1258.8(6)
_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    SIR97
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9358
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             530.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4968
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                3708
_reflns_number_total             4968
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc49500k.txt
_cod_data_source_block           '__[TEA][PTDAO2]'
_cod_original_cell_volume        1258.7(6)
_cod_original_formula_sum        'C30 H32 N3 O2 S '
_cod_database_code               7112223