1-Heteroaromatic-Substituted Tetraphenylboroles: π-π Interactions Between Aromatic and Antiaromatic Rings Through a B-C Bond
Holger Braunschweig; Alexander Damme; J. Oscar C. Jimenez-Halla; Christian Hörl; Ivo Krummenacher; Thomas Kupfer; Lisa Mailänder; Krzysztof Radacki; Journal of the American Chemical Society 134 (2012) 20169–20177; doi:10.1021/ja309935t

data_4118993
_publ_section_title
;
 1-Heteroaromatic-Substituted Tetraphenylboroles: \p-\p Interactions
 Between Aromatic and Antiaromatic Rings Through a B-C Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20169
_journal_page_last               20177
_journal_paper_doi               10.1021/ja309935t
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C35 H31 B S Si'
_chemical_formula_sum            'C35 H31 B S Si'
_chemical_formula_weight         522.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.261(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.004(16)
_cell_length_b                   12.385(9)
_cell_length_c                   22.553(16)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.35
_cell_volume                     5811(7)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            186331
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Brucker 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         11443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0400P)^2^+3.4573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                8358
_reflns_number_total             11443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja309935t_si_001_2.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4118993