Synthesis and Characterization of Benzo[1,2-b:3,4-b':5,6-b'']trithiophene (BTT) Oligomers
Tomoya Kashiki; Masahiro Kohara; Itaru Osaka; Eigo Miyazaki; Kazuo Takimiya; Journal of Organic Chemistry 76 (2011) 4061–4070; doi:10.1021/jo2005044

data_4026323
_publ_section_title
;
 Synthesis and Characterization of Benzo[1,2-b:3,4-b':5,6-b'']trithiophene
 (BTT) Oligomers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4061
_journal_page_last               4070
_journal_paper_doi               10.1021/jo2005044
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C56 H74 S6'
_chemical_formula_sum            'C56 H74 S6'
_chemical_formula_weight         939.51
_chemical_name_common            C8BTT-dimer
_chemical_name_systematic
; 
C8BTT-dimer  
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_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                66.049(12)
_cell_angle_beta                 84.591(15)
_cell_angle_gamma                89.059(16)
_cell_formula_units_Z            2
_cell_length_a                   10.255(5)
_cell_length_b                   15.864(7)
_cell_length_c                   17.626(8)
_cell_measurement_reflns_used    5928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2608(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11236
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         20241
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       Block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0622
_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^)+(0.1870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.2286
_reflns_number_gt                6222
_reflns_number_total             11236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo2005044_si_001_2.cif
_cod_data_source_block           C8BTT-dimer
_cod_database_code               4026323