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_7238380
_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 H48 N2 S4'
_chemical_formula_weight         781.12
_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                99.104(3)
_cell_angle_beta                 103.488(2)
_cell_angle_gamma                102.840(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7580(12)
_cell_length_b                   12.2984(13)
_cell_length_c                   18.563(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2059.6(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9385
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         5894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0777P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                3295
_reflns_number_total             5894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm12966j.txt
_cod_data_source_block           3a
_cod_original_cell_volume        2059.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238380