Synthesis and Electronic Properties of Oxidized Benzo[1,2-b:4,5-b']dithiophenes.
Pappenfus, Ted M.; Seidenkranz, Daniel T.; Lovander, Matthew D.; Beck, Travis L.; Karels, Brandon J.; Ogawa, Katsu; Janzen, Daron E.; The Journal of organic chemistry 79 (2014) 9408–9412; doi:10.1021/jo5017585

data_4029945
_publ_section_title
;
 Synthesis and Electronic Properties of Oxidized
 Benzo[1,2-b:4,5-b']dithiophenes.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9408
_journal_page_last               9412
_journal_paper_doi               10.1021/jo5017585
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C22 H30 O6 S2'
_chemical_formula_sum            'C22 H30 O6 S2'
_chemical_formula_weight         454.60
_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
_cell_angle_alpha                63.897(5)
_cell_angle_beta                 84.349(6)
_cell_angle_gamma                77.260(5)
_cell_formula_units_Z            1
_cell_length_a                   5.7152(9)
_cell_length_b                   10.2166(16)
_cell_length_c                   11.0264(17)
_cell_measurement_reflns_used    5521
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.70
_cell_volume                     563.93(15)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r13'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5726
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             242.00
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2586
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.2073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                2409
_reflns_number_total             2586
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo5017585_si_002.cif
_cod_data_source_block           TedDTS127
_cod_depositor_comments
'Adding full bibliography for 4029945--4029947.cif.'
_cod_original_cell_volume        563.93(16)
_cod_database_code               4029945