Heteroarene-fused boroles: what governs the antiaromaticity and Lewis acidity of the borole skeleton?
Iida, Azusa; Sekioka, Anna; Yamaguchi, Shigehiro; Chemical Science 3 (2012) 1461–; doi:10.1039/c2sc20100c

data_1515238
_publ_section_title
;
 Heteroarene-fused boroles: what governs the antiaromaticity and Lewis
 acidity of the borole skeleton?
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1461
_journal_paper_doi               10.1039/c2sc20100c
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C23 H19 B O'
_chemical_formula_sum            'C23 H19 B O'
_chemical_formula_weight         322.19
_chemical_melting_point          390
_chemical_name_common            (benzofrano)(benzo)borole
_chemical_name_systematic
;
(benzofrano)(benzo)borole
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 105.8586(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.956(8)
_cell_length_b                   8.077(3)
_cell_length_c                   16.850(5)
_cell_measurement_reflns_used    5063
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.5050
_cell_measurement_theta_min      2.5945
_cell_volume                     3398.1(19)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
'Saturn70 CCD (4x4 bin mode) with MicroMax-007'
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10888
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+6.9336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                2543
_reflns_number_total             2963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20100c.txt
_cod_data_source_block           cmpd3
_cod_original_cell_volume        3398.0(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1515238