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_7233953
_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 O4 S2'
_chemical_formula_sum            'C44 H46 N2 O4 S2'
_chemical_formula_weight         730.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                105.425(5)
_cell_angle_beta                 90.708(4)
_cell_angle_gamma                98.541(4)
_cell_formula_units_Z            1
_cell_length_a                   5.1386(4)
_cell_length_b                   11.8573(9)
_cell_length_c                   16.4469(12)
_cell_measurement_reflns_used    1844
_cell_measurement_temperature    296
_cell_measurement_theta_max      67.32
_cell_measurement_theta_min      3.92
_cell_volume                     953.88(13)
_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_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0836
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10219
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             388.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1274
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4022
_reflns_number_gt                1307
_reflns_number_total             3410
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_database_code               7233953