2-Positional pyrene end-capped oligothiophenes for high performance organic field effect transistors.
Oniwa, Kazuaki; Kikuchi, Hiromasa; Shimotani, Hidekazu; Ikeda, Susumu; Asao, Naoki; Yamamoto, Yoshinori; Tanigaki, Katsumi; Jin, Tienan; Chemical communications (Cambridge, England) 52 (2016) 4800–4803; doi:10.1039/c6cc00948d

data_7118836
_publ_section_title
;
 2-Positional pyrene end-capped oligothiophenes for high performance
 organic field effect transistors.
;
_journal_issue                   26
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4800
_journal_page_last               4803
_journal_paper_doi               10.1039/c6cc00948d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C40 H22 S2'
_chemical_formula_sum            'C40 H22 S2'
_chemical_formula_weight         566.73
_chemical_name_common            5,5'-di(pyren-2-yl)-2,2'-bithiophene
_chemical_name_systematic        BPy2T
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1knyfl
_audit_update_record
;
2016-01-27 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.481(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   22.725(7)
_cell_length_b                   3.8289(9)
_cell_length_c                   15.667(5)
_cell_measurement_reflns_used    184
_cell_measurement_temperature    90
_cell_measurement_theta_max      46.83
_cell_measurement_theta_min      12.95
_cell_volume                     1285.2(7)
_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      90
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1140
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15452
_diffrn_reflns_theta_full        67.76
_diffrn_reflns_theta_max         67.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             588.00
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.670
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2319
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1139P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2278
_reflns_number_gt                1485
_reflns_number_total             2339
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6cc00948d2.cif
_cod_data_source_block           130301Cu
_cod_depositor_comments
'Adding full bibliography for 7118835--7118836.cif.'
_cod_database_code               7118836