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_4026322
_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         C24H10S6
_chemical_formula_sum            'C24 H10 S6'
_chemical_formula_weight         490.68
_chemical_name_common            BTT-dimer
_chemical_name_systematic
; 
BTT-dimer
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 115.150(3)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            2
_cell_length_a                   16.683(18)
_cell_length_b                   3.890(4)
_cell_length_c                   17.188(19)
_cell_measurement_reflns_used    1631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     1009.7(19)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_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 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7002
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.49
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       platelet
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                1064
_reflns_number_total             2099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo2005044_si_001_1.cif
_cod_data_source_block           BTT-dimer
_cod_database_code               4026322