2-(2-Hydroxyphenyl)imidazole-based four-coordinate organoboron compounds with efficient deep blue photoluminescence and electroluminescence.
Zhang, Zhenyu; Zhang, Zuolun; Zhang, Hongyu; Wang, Yue; Dalton transactions (Cambridge, England : 2003) 47 (2017) 127–134; doi:10.1039/c7dt03702c

data_7044827
_publ_section_title
;
 2-(2-Hydroxyphenyl)imidazole-based four-coordinate organoboron compounds
 with efficient deep blue photoluminescence and electroluminescence.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              127
_journal_page_last               134
_journal_paper_doi               10.1039/c7dt03702c
_journal_volume                  47
_journal_year                    2017
_chemical_formula_moiety         'C39 H27 N O'
_chemical_formula_sum            'C39 H29 B N2 O'
_chemical_formula_weight         552.45
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2017-09-23 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                77.15(3)
_cell_angle_beta                 77.52(3)
_cell_angle_gamma                69.49(3)
_cell_formula_units_Z            2
_cell_length_a                   10.144(2)
_cell_length_b                   11.510(2)
_cell_length_c                   14.188(3)
_cell_measurement_reflns_used    11427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.14
_cell_volume                     1495.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scans'
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14740
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.9635
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0601P)^2^+0.2734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                4569
_reflns_number_total             6776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03702c2.cif
_cod_data_source_block           z1
_cod_depositor_comments
'Adding full bibliography for 7044826--7044827.cif.'
_cod_original_cell_volume        1495.1(5)
_cod_database_code               7044827