Planarized Triarylboranes: Stabilization by Structural Constraint and Their Plane-to-Bowl Conversion
Zhiguo Zhou; Atsushi Wakamiya; Tomokatsu Kushida; Shigehiro Yamaguchi; Journal of the American Chemical Society 134 (2012) 4529–4532; doi:10.1021/ja211944q

data_4117678
_publ_section_title
;
 Planarized Triarylboranes: Stabilization by Structural Constraint and
 Their Plane-to-Bowl Conversion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4529
_journal_page_last               4532
_journal_paper_doi               10.1021/ja211944q
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C49 H72 B2 Cl2 F2 N6 S2'
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_atom_sites_solution_secondary   difmap
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_cell_length_b                   14.8075(13)
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_cell_measurement_reflns_used    8102
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
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_cell_volume                     2429.7(4)
_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)
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_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APAX '
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoKa
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1004
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_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -0.401
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?^2^(Fo^2^)+(0.0056P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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