Synthesis and Photophysical Properties of Aryl-Substituted 2-Borylbenzaldimines and Their Extended π-Conjugated Congeners
Benedikt Neue; Roland Fröhlich; Birgit Wibbeling; Aiko Fukazawa; Atsushi Wakamiya; Shigehiro Yamaguchi; Ernst-Ulrich Würthwein; Journal of Organic Chemistry 77 (2012) 2176–2184; doi:10.1021/jo202212s

data_4027006
_publ_section_title
;
 Synthesis and Photophysical Properties of Aryl-Substituted
 2-Borylbenzaldimines and Their Extended \p-Conjugated Congeners
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2176
_journal_page_last               2184
_journal_paper_doi               10.1021/jo202212s
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C56 H58 B2 N2'
_chemical_formula_weight         780.66
_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                 102.2856(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.569(2)
_cell_length_b                   13.299(3)
_cell_length_c                   17.327(4)
_cell_measurement_reflns_used    12987
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      33.73
_cell_measurement_theta_min      2.070
_cell_volume                     2154.5(8)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15854
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9986
_exptl_absorpt_correction_T_min  0.9932
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       plate
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0812
_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^)+(0.1120P)^2^+0.8057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2379
_reflns_number_gt                2865
_reflns_number_total             4445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo202212s_si_004.cif
_cod_data_source_block           bne99f2
_cod_original_cell_volume        2154.6(9)
_cod_database_code               4027006