Electronegative oligothiophenes for n-type semiconductors: difluoromethylene-bridged bithiophene and its oligomers.
Ie, Yutaka; Nitani, Masashi; Ishikawa, Motomi; Nakayama, Ken-ichi; Tada, Hirokazu; Kaneda, Takahiro; Aso, Yoshio; Organic letters 9 (2007) 2115–2118; doi:10.1021/ol070584a

data_1505397
_publ_section_title
;
 Electronegative oligothiophenes for n-type semiconductors:
 difluoromethylene-bridged bithiophene and its oligomers.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2115
_journal_page_last               2118
_journal_paper_doi               10.1021/ol070584a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C29 H6 F28 S4'
_chemical_formula_weight         1014.58
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9290(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   53.0849(14)
_cell_length_b                   6.5227(2)
_cell_length_c                   9.6315(5)
_cell_measurement_temperature    93(2)
_cell_volume                     3317.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18235
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_T_max  0.9574
_exptl_absorpt_correction_T_min  0.4314
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.002
_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          0.1931
_refine_ls_wR_factor_ref         0.2252
_reflns_number_gt                1782
_reflns_number_total             3018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol070584asi20070309_032535.cif
_cod_data_source_block           DFH-4T
_cod_database_code               1505397