Borylene-Based Direct Functionalization of Organic Substrates: Synthesis, Characterization, and Photophysical Properties of Novel π-Conjugated Borirenes
Holger Braunschweig; Thomas Herbst; Daniela Rais; Sundargopal Ghosh; Thomas Kupfer; Krzysztof Radacki; Andrew G. Crawford; Richard M. Ward; Todd B. Marder; Israel Fernández; Gernot Frenking; Journal of the American Chemical Society 131 (2009) 8989–8999; doi:10.1021/ja902198z

data_4104600
_publ_contact_author_address
; Institut fuer Anorganische Chemie
Universitaet Wuerzburg
Am Hubland
97074 Wuerzburg, Germany
;
_publ_contact_author_email       H.Braunschweig@mail.uni-wuerzburg.de
_publ_contact_author_fax         +49-931-8884623
_publ_contact_author_name        'Prof. Dr. Holger Braunschweig'
_publ_contact_author_phone       +49-931-8885260
_publ_section_title
;
 Borylene-Based Direct Functionalization of Organic Substrates: Synthesis,
 Characterization, and Photophysical Properties of Novel \p-Conjugated
 Borirenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8989
_journal_page_last               8999
_journal_paper_doi               10.1021/ja902198z
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C30 H50 B2 N2 O2 Si4'
_chemical_formula_sum            'C30 H50 B2 N2 O2 Si4'
_chemical_formula_weight         604.70
_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                81.229(5)
_cell_angle_beta                 72.047(5)
_cell_angle_gamma                79.572(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5049(11)
_cell_length_b                   13.4023(14)
_cell_length_c                   15.0311(18)
_cell_measurement_reflns_used    9295
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      2.51
_cell_volume                     1781.9(4)
_computing_cell_refinement       'Saint+ ver. 7.12A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 1.0-27 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.12A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            265587
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2004/1 (Brucker Nonius 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         10597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0518P)^2^+1.0231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                8752
_reflns_number_total             10597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902198z_si_001_1.cif
_cod_data_source_block           6
_cod_original_sg_symbol_Hall     ' '
_cod_database_code               4104600