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_4029946
_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 H36 Br2 O6 S2'
_chemical_formula_sum            'C26 H36 Br2 O6 S2'
_chemical_formula_weight         668.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.659(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.0141(13)
_cell_length_b                   25.471(5)
_cell_length_c                   7.4012(12)
_cell_measurement_reflns_used    11363
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.04
_cell_volume                     1489.4(5)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      213
_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  0.0599
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14078
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             684.00
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3412
_refine_ls_number_restraints     14
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0211P)^2^+3.5796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                2682
_reflns_number_total             3412
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo5017585_si_004.cif
_cod_data_source_block           User-defined
_cod_depositor_comments
'Adding full bibliography for 4029945--4029947.cif.'
_cod_database_code               4029946