Synthesis and structural, electronic, optical and FET properties of thiophene‒pyrrole mixed hexamers end-capped with phenyl and pentafluorophenyl groups
Nishinaga, Tohru; Miyata, Toshihiko; Tateno, Masaki; Koizumi, Masahide; Takase, Masayoshi; Iyoda, Masahiko; Kobayashi, Norihito; Kunugi, Yoshihito; Journal of Materials Chemistry 21 (2011) 14959–; doi:10.1039/c1jm12966j

data_7238381
_publ_section_title
;
 Synthesis and structural, electronic, optical and FET properties of
 thiophene--pyrrole mixed hexamers end-capped with phenyl and
 pentafluorophenyl groups
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              14959
_journal_paper_doi               10.1039/c1jm12966j
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C48 H43 F5 N2 S4'
_chemical_formula_weight         871.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.347(4)
_cell_angle_beta                 93.216(4)
_cell_angle_gamma                90.447(4)
_cell_formula_units_Z            1
_cell_length_a                   5.5928(11)
_cell_length_b                   10.505(2)
_cell_length_c                   18.392(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1045.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD aarea detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3852
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             454
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.328
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc 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_gt          0.1525
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                2467
_reflns_number_total             2855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm12966j.txt
_cod_data_source_block           5a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238381