Incorporating hybrid charge transfer within a boron/nitrogen/oxygen-embedded scaffold for efficient yellow electroluminescence.
Tan, Ji-Hua; Liu, Xiao-Long; Su, Yao-Zu; Xing, Longjiang; Huo, Yanping; Chen, Jia-Xiong; Zhao, Zujin; Chen, Wen-Cheng; Chemical communications (Cambridge, England) 61 (2025) 14975–14978; doi:10.1039/d5cc03874j

data_7134928
_publ_section_title
;
 Incorporating hybrid charge transfer within a
 boron/nitrogen/oxygen-embedded scaffold for efficient yellow
 electroluminescence.
;
_journal_issue                   77
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14975
_journal_page_last               14978
_journal_paper_doi               10.1039/d5cc03874j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C38 H33 B N2 O'
_chemical_formula_sum            'C38 H33 B N2 O'
_chemical_formula_weight         544.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2nvzh0
_audit_creation_date             2025-04-04
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-07-01 deposited with the CCDC.	2025-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                104.793(2)
_cell_angle_beta                 93.4087(19)
_cell_angle_gamma                114.921(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5016(2)
_cell_length_b                   11.4289(3)
_cell_length_c                   13.5999(3)
_cell_measurement_reflns_used    15437
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.5770
_cell_measurement_theta_min      4.7240
_cell_volume                     1405.02(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     59.00  99.00   0.50    0.08    --   62.22  15.00-120.00   80
  2  \w     67.00  94.00   0.50    0.08    --   62.22  15.00 -90.00   54
  3  \w     61.00 100.00   0.50    0.08    --   62.22  15.00 -60.00   78
  4  \w     59.00  88.00   0.50    0.08    --   62.22  15.00-150.00   58
  5  \w     58.00  95.00   0.50    0.08    --   62.22  15.00   0.00   74
  6  \w     65.00  98.00   0.50    0.08    --   71.24  15.00  60.00   66
  7  \w     60.00  86.00   0.50    0.08    --   62.22  15.00  90.00   52
  8  \w     55.00 102.00   0.50    0.08    --   62.22  15.00 150.00   94
  9  \w     70.00  97.00   0.50    0.08    --   74.35  15.00 150.00   54
 10  \w     77.00 102.00   0.50    0.08    --   74.35  15.00 120.00   50
 11  \w     72.00 115.00   0.50    0.08    --   74.35  15.00  90.00   86
 12  \w     68.00  94.00   0.50    0.08    --   74.35  15.00  30.00   52
 13  \w     73.00  98.00   0.50    0.08    --   74.35  15.00 -30.00   50
 14  \w     68.00 107.00   0.50    0.08    --   74.35  15.00   0.00   78
 15  \w     74.00 112.00   0.50    0.08    --   74.35  15.00 -60.00   76
 16  \w     67.00  92.00   0.50    0.08    --   74.35  15.00 -90.00   50
 17  \w     78.00 103.00   0.50    0.08    --   74.35  15.00-120.00   50
 18  \w     68.00  94.00   0.50    0.08    --   74.35  15.00-180.00   52
 19  \w     67.00 109.00   0.50    0.08    --   74.35  15.00-150.00   84
 20  \w     64.00  89.00   0.50    0.08    --   74.35-125.00 -90.00   50
 21  \w     44.00  70.00   0.50    0.08    --   62.22-125.00-120.00   52
 22  \w     25.00  50.00   0.50    0.08    --   62.22-125.00 -90.00   50
 23  \w     25.00  78.00   0.50    0.08    --   62.22-125.00 -30.00  106
 24  \w     26.00  77.00   0.50    0.08    --   62.22-125.00  60.00  102
 25  \w     45.00  74.00   0.50    0.08    --   62.22-125.00  90.00   58
 26  \w     28.00  57.00   0.50    0.08    --   62.22-125.00 120.00   58
 27  \w     46.00  76.00   0.50    0.08    --   62.22-125.00 150.00   60
 28  \w     26.00  78.00   0.50    0.08    --   62.22-125.00  30.00  104
 29  \w     35.00  86.00   0.50    0.08    --   71.24-125.00 150.00  102
 30  \w     27.00  78.00   0.50    0.08    --   62.22-125.00   0.00  102
 31  \w     56.00  87.00   0.50    0.08    --   71.24-125.00  90.00   62
 32  \w     33.00  59.00   0.50    0.08    --   62.22-125.00 -60.00   52
 33  \w     34.00  61.00   0.50    0.08    --   71.24-125.00-120.00   54
 34  \w     26.00  78.00   0.50    0.08    --   62.22-125.00-180.00  104
 35  \w     34.00  59.00   0.50    0.08    --   71.24-125.00-150.00   50
 36  \w     53.00  85.00   0.50    0.08    --   71.24-125.00-180.00   64
 37  \w     65.00  90.00   0.50    0.08    --   74.35-125.00-180.00   50
 38  \w     36.00  82.00   0.50    0.08    --   71.24-125.00 -90.00   92
 39  \w     43.00  90.00   0.50    0.08    --   74.35-125.00 -60.00   94
 40  \w     42.00  89.00   0.50    0.08    --   74.35-125.00   0.00   94
 41  \w     65.00  90.00   0.50    0.08    --   74.35-125.00  30.00   50
 42  \w     45.00  84.00   0.50    0.08    --   71.24-125.00  30.00   78
 43  \w     41.00  90.00   0.50    0.08    --   74.35-125.00  60.00   98
 44  \w     65.00  90.00   0.50    0.08    --   74.35-125.00 150.00   50
 45  \w     44.00  89.00   0.50    0.08    --   74.35-125.00 120.00   90
 46  \w     65.00  90.00   0.50    0.08    --   74.35-125.00  90.00   50
 47  \w     56.00  90.00   0.50    0.08    --   74.35-125.00 -30.00   68
 48  \w     65.00  90.00   0.50    0.08    --   74.35-125.00-120.00   50
 49  \w     57.00  90.00   0.50    0.08    --   74.35-125.00-150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0010140000
_diffrn_orient_matrix_UB_12      -0.0301204000
_diffrn_orient_matrix_UB_13      0.1041049000
_diffrn_orient_matrix_UB_21      0.0273795000
_diffrn_orient_matrix_UB_22      -0.1223558000
_diffrn_orient_matrix_UB_23      -0.0495910000
_diffrn_orient_matrix_UB_31      0.1624825000
_diffrn_orient_matrix_UB_32      0.0925086000
_diffrn_orient_matrix_UB_33      0.0307635000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19036
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         4.727
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.6173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4670
_reflns_number_total             4803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03874j2.cif
_cod_data_source_block           451575_b
_cod_depositor_comments          'Adding full bibliography for 7134928.cif.'
_cod_original_cell_volume        1405.03(7)
_cod_database_code               7134928
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N  B Cl'
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.928
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C16(H16), C18(H18), C19(H19), C25(H25), C26(H26),
 C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_shelx_res_checksum              62256
_shelx_hkl_checksum              80047
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.698