2,6-Diarylnaphtho[1,8-bc:5,4-b'c']dithiophenes as New High-Performance Semiconductors for Organic Field-Effect Transistors
Kazuo Takimiya; Yoshihito Kunugi; Yuta Toyoshima; Tetsuo Otsubo; Journal of the American Chemical Society 127 (2005) 3605–3612; doi:10.1021/ja043429p

data_4111515
_publ_contact_author_address
;
Department of Applied Chemistry, 
Graduate School of Engineering, 
Hiroshima University, Kagamiyama,
739-8527 Japan
;
_publ_contact_author_email       ' ktakimi@hiroshima-u.ac.jp '
_publ_contact_author_fax         ' +81-82-424-7734 '
_publ_contact_author_name        ' Kazuo Takimiya'
_publ_contact_author_phone       ' 81-82-424-5494 '
_publ_section_title
;
 2,6-Diarylnaphtho[1,8-bc:5,4-b'c']dithiophenes as New High-Performance
 Semiconductors for Organic Field-Effect Transistors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3605
_journal_page_last               3612
_journal_paper_doi               10.1021/ja043429p
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C36 H22 S2 '
_chemical_formula_sum            'C36 H22 S2'
_chemical_formula_weight         518.69
_chemical_melting_point_gt       573
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_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.246(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.965(2)
_cell_length_b                   7.620(2)
_cell_length_c                   12.498(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      15.3
_cell_volume                     1215.0(4)
_computing_cell_refinement       AFC
_computing_data_collection       AFC
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3609
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.88
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.0005
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     343
_refine_ls_number_reflns         1928
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.0090
_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         0.1385
_reflns_number_gt                1928
_reflns_number_total             2986
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja043429psi20041030_013238_1.cif
_cod_data_source_block           BBPh-NDT_6
_cod_original_formula_sum        'C36 H22 S2 '
_cod_database_code               4111515