Design and Structure-Property Relationship of Benzothienoisoindigo in Organic Field Effect Transistors
Hasegawa, Tsukasa; Ashizawa, Minoru; Matsumoto, Hidetoshi; RSC Adv.  (2015) –; doi:10.1039/C5RA07660A

data_7221155
_publ_section_title
;
 Design and Structure-Property Relationship of Benzothienoisoindigo in
 Organic Field Effect Transistors
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA07660A
_journal_year                    2015
_chemical_formula_moiety         'C32 H34 N2 O2 S2'
_chemical_formula_sum            'C32 H34 N2 O2 S2'
_chemical_formula_weight         542.75
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-04-27 deposited with the CCDC.
2015-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                79.8632(10)
_cell_angle_beta                 87.7600(12)
_cell_angle_gamma                86.0505(10)
_cell_formula_units_Z            1
_cell_length_a                   5.05526(9)
_cell_length_b                   8.31652(15)
_cell_length_c                   16.4731(3)
_cell_measurement_reflns_used    5442
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      5.42
_cell_volume                     679.88(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0512
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7927
_diffrn_reflns_theta_full        68.16
_diffrn_reflns_theta_max         68.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             288.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                1900
_reflns_number_total             2436
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5ra07660a2.cif
_cod_data_source_block           3
_cod_original_cell_volume        679.88(3)
_cod_database_code               7221155