Enhancing electroluminescence performance of ultra-deep-blue through-space charge transfer emitters with CIEy ≈ 0.05 via methyl-modification
Li, Quanwei; Zhao, Haisong; Zhao, Jinyang; Cao, Zhongxu; Yu, Chao; Yan, Shouke; Ren, Zhongjie; Chemical Science 16 (2025) 6434–6442; doi:10.1039/D4SC08094G

data_1574110
_publ_section_title
;
 Enhancing electroluminescence performance of ultra-deep-blue
 through-space charge transfer emitters with CIEy &#x2248; 0.05 via
 methyl-modification
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              6434
_journal_page_last               6442
_journal_paper_doi               10.1039/D4SC08094G
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C53 H36 B N O2'
_chemical_formula_sum            'C53 H36 B N O2'
_chemical_formula_weight         729.64
_chemical_name_systematic        2MeCz-BO
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-11-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.453(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7197(13)
_cell_length_b                   8.8730(5)
_cell_length_c                   26.3102(17)
_cell_measurement_reflns_used    4301
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.1440
_cell_measurement_theta_min      2.8720
_cell_volume                     3825.5(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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    -24.00   1.00   0.50    0.11    --  -46.34   7.00 -32.00   50
  2  \w   -112.00 -58.00   0.50    1.50    -- -105.00 125.00 -90.00  108
  3  \w   -110.00 -70.00   0.50    1.50    -- -105.00 125.00  90.00   80
  4  \w    -71.00 -32.00   0.50    1.50    -- -105.00  61.00  90.00   78
  5  \w    -67.00 -41.00   0.50    1.50    -- -105.00  61.00 120.00   52
  6  \w   -136.00 -59.00   0.50    1.50    -- -105.00  -7.00 151.00  154
  7  \w     45.00 119.00   0.50    0.11    --   46.34 178.00 120.00  148
  8  \w     72.00 176.00   0.50    1.50    --  108.72   7.00 -32.00  208
  9  \w     96.00 157.00   0.50    1.50    --  108.72  61.00-150.00  122
 10  \w     -2.00 120.00   0.50    0.11    --   46.34   7.00 -32.00  244
 11  \w    -85.00 -60.00   0.50    0.11    --  -46.34  -7.00 151.00   50
 12  \w    -26.00   7.00   0.50    0.11    --   46.34  -7.00 151.00   66
 13  \w     36.00  67.00   0.50    1.50    --  108.72 -61.00  90.00   62
 14  \w     40.00  71.00   0.50    1.50    --  108.72 -61.00  60.00   62
 15  \w     40.00  66.00   0.50    1.50    --  108.72 -77.00   0.00   52
 16  \w     67.00 105.00   0.50    1.50    --  108.72 -77.00   0.00   76
 17  \w     -5.00  42.00   0.50    0.11    --   46.34 -38.00 -60.00   94
 18  \w     37.00  68.00   0.50    1.50    --  108.72 -61.00-120.00   62
 19  \w     36.00  70.00   0.50    1.50    --  108.72 -61.00 -60.00   68
 20  \w     37.00  62.00   0.50    1.50    --  108.72 -61.00 -30.00   50
 21  \w     36.00  98.00   0.50    1.50    --  108.72 -95.00   0.00  124
 22  \w     41.00  72.00   0.50    1.50    --  108.72-125.00  60.00   62
 23  \w     82.00 111.00   0.50    1.50    --  108.72-125.00  60.00   58
 24  \w   -116.00 -77.00   0.50    0.11    --  -47.77-125.00   0.00   78
 25  \w     33.00  88.00   0.50    0.11    --   47.77-125.00-120.00  110
 26  \w     57.00  83.00   0.50    0.11    --   47.77-125.00 150.00   52
 27  \w   -169.00 -87.00   0.50    1.50    -- -105.00 -15.00  60.00  164
 28  \w   -154.00-111.00   0.50    1.50    -- -105.00 -48.00  40.87   86
 29  \w   -175.00-150.00   0.50    1.50    -- -105.00 -60.00   0.93   50
 30  \w   -112.00 -80.00   0.50    1.50    -- -105.00 125.00 -60.00   64
 31  \w    -71.00 -32.00   0.50    1.50    -- -105.00  61.00 -30.00   78
 32  \w     74.00 100.00   0.50    1.50    --  108.17 -95.00  60.00   52
 33  \w     80.00 105.00   0.50    1.50    --  108.17 -77.00-120.00   50
 34  \w     35.00  62.00   0.50    1.50    --  108.17 -61.00-150.00   54
 35  \w     38.00  66.00   0.50    1.50    --  108.17 -61.00 120.00   56
 36  \w     36.00  36.50   0.50    1.50    --  108.17 -77.00-120.00    1
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_av_unetI/netI     0.1072
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28489
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.894
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.1170
_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^)+(0.1570P)^2^+2.5730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3019
_refine_ls_wR_factor_ref         0.3542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3278
_reflns_number_total             6624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08094g2.cif
_cod_data_source_block           b_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1574108--1574110.cif.'
_cod_database_code               1574110
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.892
_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:
 C47(H47), C20(H20), C9(H9), C35(H35), C13(H13), C24(H24), C7(H7), C12(H12),
 C46(H46), C32(H32), C22(H22), C23(H23), C29(H29), C43(H43), C18(H18), C4(H4),
 C42(H42), C31(H31), C52(H52), C3(H3), C30(H30), C49(H49), C51(H51), C50(H50)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C1(H1A,H1B,H1C), C45(H45A,H45B,H45C), C11(H11A,H11B,H11C)
;
_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
;