A Study of 1,2-Dihydro-1,2-azaborine in a π-Conjugated System
Taniguchi, Takuhiro; Yamaguchi, Shigehiro; Organometallics 29 (2010) 5732–5735; doi:10.1021/om100408m

data_4066347
_publ_section_title
;
 A Study of 1,2-Dihydro-1,2-azaborine in a \p-Conjugated System
;
_journal_coden_ASTM              ORGND7
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5732
_journal_page_last               5735
_journal_paper_doi               10.1021/om100408m
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C35 H39 B N2'
_chemical_formula_weight         498.49
_chemical_melting_point          188
_chemical_name_common            'compound 1'
_chemical_name_systematic
; 
6-Phenyl-3-(5-phenylpyrrol-2-yl)-2-(2,4,6-triisopropylphenyl)-1,2-dihydro-1,2-azaborine 
;
_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                76.02(18)
_cell_angle_beta                 70.03(16)
_cell_angle_gamma                80.22(18)
_cell_formula_units_Z            4
_cell_length_a                   11.83(2)
_cell_length_b                   16.30(3)
_cell_length_c                   16.90(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2958(9)
_computing_cell_refinement       'CrystalClear 1.3.5 (Rigaku Co.)'
_computing_data_collection       'CrystalClear 1.3.5 (Rigaku Co.)'
_computing_data_reduction        'CrystalClear 1.3.5 (Rigaku Co.)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, 2005)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20026
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9873
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         10209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                5786
_reflns_number_total             10209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100408m_si_002.cif
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066347