The impact of molecular planarity on electronic devices in thienoisoindigo-based organic semiconductors
Takefumi Odajima; Minoru Ashizawa; Yuichi Konosu; Hidetoshi Matsumoto; Takehiko Mori; Journal of Materials Chemistry C 2 (2014) 10455–10467; doi:10.1039/C4TC02170C

data_7233952
_publ_section_title
;
 The impact of molecular planarity on electronic devices in
 thienoisoindigo-based organic semiconductors
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10455
_journal_page_last               10467
_journal_paper_doi               10.1039/C4TC02170C
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C44 H46 N2 O2 S4'
_chemical_formula_sum            'C44 H46 N2 O2 S4'
_chemical_formula_weight         763.10
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_space_group_name_Hall           '-P 1'
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_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
_cell_angle_alpha                110.3188(14)
_cell_angle_beta                 92.1751(15)
_cell_angle_gamma                106.1216(14)
_cell_formula_units_Z            1
_cell_length_a                   5.21365(13)
_cell_length_b                   12.5465(3)
_cell_length_c                   16.7656(4)
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.92
_cell_volume                     976.95(4)
_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      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0564
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.540
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             404.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.890
_refine_diff_density_min         -0.700
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4030
_reflns_number_gt                2522
_reflns_number_total             3510
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_original_cell_volume        976.95(5)
_cod_database_code               7233952