Through-space charge-transfer emitting biphenyls containing a boryl and an amino group at the o,o'-positions.
Pan, Hong; Fu, Guang-Liang; Zhao, Yi-Hong; Zhao, Cui-Hua; Organic letters 13 (2011) 4830–4833; doi:10.1021/ol201909r

data_1502437
_publ_section_title
;
 Through-space charge-transfer emitting biphenyls containing a boryl and
 an amino group at the o,o'-positions.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4830
_journal_page_last               4833
_journal_paper_doi               10.1021/ol201909r
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C32 H36 B N'
_chemical_formula_weight         445.43
_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                 91.12
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.568
_cell_length_b                   8.451
_cell_length_c                   16.951
_cell_measurement_temperature    293(2)
_cell_volume                     2659.412
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8519
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9938
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         2776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0821P)^2^+1.5232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                2151
_reflns_number_total             2776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol201909r_si_002.cif
_cod_data_source_block           test
_cod_original_cell_volume        2659.4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1502437