Achieving high efficiency ultrapure violet OLEDs with a CIE <sub><i>y</i></sub> coordinate of below 0.015 through precise manipulation of peripheral heavy atom sulfur.
Chen, Rui; Li, Shengyu; Huang, Hao; Tong, Xingwen; Liu, Yuchao; Ren, Zhongjie; Ying, Shian; Liu, Liqun; Yan, Shouke; Chemical science 16 (2025) 16304–16313; doi:10.1039/d5sc03546e

data_1575316
_publ_section_title
;
 Achieving high efficiency ultrapure violet OLEDs with a CIE
 <sub><i>y</i></sub> coordinate of below 0.015 through precise
 manipulation of peripheral heavy atom sulfur.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              16304
_journal_page_last               16313
_journal_paper_doi               10.1039/d5sc03546e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C38 H33 B O2 S'
_chemical_formula_sum            'C38 H33 B O2 S'
_chemical_formula_weight         564.51
_chemical_name_systematic        BO-4DBT
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-05 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.122(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9176(5)
_cell_length_b                   18.8340(5)
_cell_length_c                   13.4181(5)
_cell_measurement_reflns_used    13298
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.8000
_cell_measurement_theta_min      1.9850
_cell_volume                     2955.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.816
_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    -38.00 -13.00   0.50    6.09    --   -5.57  98.00 -33.00   50
  2  \w     -2.00  40.00   0.50    6.09    --    6.50 -98.00-140.00   84
  3  \w    -25.00   0.00   0.50    6.09    --    6.50  98.00 -33.00   50
  4  \w     -5.00  25.00   0.50    6.09    --   -5.57  98.00 -33.00   60
  5  \w    -16.00  24.00   0.50    6.09    --   -5.57 -99.00 150.00   80
  6  \w    -17.00  13.00   0.50    6.09    --   -5.57 -99.00  90.00   60
  7  \w    -17.00  23.00   0.50    6.09    --    6.50 -99.00-180.00   80
  8  \w    -10.00  80.00   0.50    6.09    --    6.50  57.00 -30.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0395763000
_diffrn_orient_matrix_UB_12      0.0023459000
_diffrn_orient_matrix_UB_13      -0.0237090000
_diffrn_orient_matrix_UB_21      0.0175341000
_diffrn_orient_matrix_UB_22      -0.0354626000
_diffrn_orient_matrix_UB_23      0.0163016000
_diffrn_orient_matrix_UB_31      -0.0424466000
_diffrn_orient_matrix_UB_32      -0.0124821000
_diffrn_orient_matrix_UB_33      -0.0508292000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31416
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.937
_diffrn_reflns_theta_min         1.995
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
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    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+5.6571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6295
_reflns_number_total             7657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03546e2.cif
_cod_data_source_block           1625_auto
_cod_depositor_comments
'Adding full bibliography for 1575315--1575316.cif.'
_cod_database_code               1575316
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.919
_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:
 C00B(H00B), C00E(H00E), C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K),
 C00O(H00O), C00Q(H00Q), C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X),
 C010(H010), C012(H012), C014(H014)
2.b Idealised Me refined as rotating group:
 C00T(H00A,H00C,H00D), C00Y(H00G,H00H,H00L), C00Z(H00M,H00N,H00P), C013(H01A,
 H01B,H01C), C015(H01D,H01E,H01F), C016(H01G,H01H,H01I)
;
_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 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.827