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_4029947
_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         'C26 H38 O6 S2'
_chemical_formula_sum            'C26 H38 O6 S2'
_chemical_formula_weight         510.70
_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                102.316(7)
_cell_angle_beta                 90.782(6)
_cell_angle_gamma                96.640(7)
_cell_formula_units_Z            1
_cell_length_a                   5.6618(9)
_cell_length_b                   9.0551(15)
_cell_length_c                   13.657(2)
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      3.00
_cell_volume                     678.94(19)
_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    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0323
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6942
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             274.00
_exptl_crystal_size_max          0.950
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     14
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1061P)^2^+0.4849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                2675
_reflns_number_total             3102
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo5017585_si_003.cif
_cod_data_source_block           TedC26H38O6S2
_cod_depositor_comments
'Adding full bibliography for 4029945--4029947.cif.'
_cod_database_code               4029947