Kinetically stabilized dibenzoborole as an electron-accepting building unit.
Wakamiya, Atsushi; Mishima, Kotaro; Ekawa, Kanako; Yamaguchi, Shigehiro; Chemical communications (Cambridge, England)  (2008) 579–581; doi:10.1039/b716107g

data_7102869
_publ_section_title
;
 Kinetically stabilized dibenzoborole as an electron-accepting building
 unit.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              579
_journal_page_last               581
_journal_paper_doi               10.1039/b716107g
_journal_year                    2008
_chemical_formula_sum            'C47.5 H47.5 B Cl N0.5 S4'
_chemical_formula_weight         799.86
_chemical_melting_point          408
_chemical_name_systematic
;
3,7-Bis(bithienyl)-5-(2,4,6-tri-t-butylphenyl)
dibenzo[b,d]borole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.849(6)
_cell_angle_beta                 87.420(8)
_cell_angle_gamma                81.615(7)
_cell_formula_units_Z            2
_cell_length_a                   9.353(2)
_cell_length_b                   13.047(2)
_cell_length_c                   18.255(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2068.9(7)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13893
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7146
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0733P)^2^+3.2364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                5961
_reflns_number_total             7146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716107g.txt
_cod_data_source_block           compd9
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C47.50 H47.50 B Cl N0.50 S4'
_cod_database_code               7102869