Planar beta-linked oligothiophenes based on thieno[3,2-b]thiophene and dithieno[3,2-b:2',3'-d]thiophene fused units.
San Miguel, Lidaris; Porter, 3rd, William W; Matzger, Adam J.; Organic letters 9 (2007) 1005–1008; doi:10.1021/ol0630393

data_1505300
_publ_section_title
;
 Planar beta-linked oligothiophenes based on thieno[3,2-b]thiophene and
 dithieno[3,2-b:2',3'-d]thiophene fused units.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1005
_journal_page_last               1008
_journal_paper_doi               10.1021/ol0630393
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C16 H6 S6 '
_chemical_formula_sum            'C16 H6 S6'
_chemical_formula_weight         390.57
_chemical_name_common            beta(T3-T3)
_chemical_name_systematic
; 
3,3'-bis(dithieno[3,2-b:2',3'-d]thiophene)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                90.00
_cell_angle_beta                 108.180(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.677(3)
_cell_length_b                   3.9584(10)
_cell_length_c                   16.868(4)
_cell_measurement_reflns_used    6752
_cell_measurement_temperature    295
_cell_measurement_theta_max      66.5
_cell_measurement_theta_min      8.0
_cell_volume                     740.8(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Rigaku RAXIS-SPIDER'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8972
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.50
_diffrn_reflns_theta_min         7.99
_exptl_absorpt_coefficient_mu    8.440
_exptl_absorpt_correction_T_max  0.9203
_exptl_absorpt_correction_T_min  0.2969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.7490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                959
_reflns_number_total             1231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0630393si20070202_114846.cif
_cod_data_source_block           beta(T3-T3)
_cod_database_code               1505300