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_1575315
_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-2DBT
_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     dual
_audit_creation_date             2024-08-08
_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                88.0120(10)
_cell_angle_beta                 77.1030(10)
_cell_angle_gamma                78.7270(10)
_cell_formula_units_Z            4
_cell_length_a                   12.1313(2)
_cell_length_b                   13.8706(2)
_cell_length_c                   18.5739(2)
_cell_measurement_reflns_used    21502
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.8160
_cell_measurement_theta_min      2.3510
_cell_volume                     2987.65(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_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                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_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    -77.00  30.00   0.50    0.10    --  -39.95  84.00   2.00  214
  2  \w    -19.00  49.00   0.50    0.10    --   39.95 -84.00-117.00  136
  3  \w   -163.00-137.00   0.50    0.40    --  -94.50 -84.00-117.00   52
  4  \w   -126.00 -97.00   0.50    0.40    --  -94.50 -84.00-117.00   58
  5  \w   -116.00 -90.00   0.50    0.40    --  -94.50  84.00   2.00   52
  6  \w    101.00 178.00   0.50    0.40    --  108.87  84.00   2.00  154
  7  \w   -121.00 -41.00   0.50    0.10    --  -39.95-178.00  60.00  160
  8  \w    -15.00  43.00   0.50    0.10    --  -39.95  19.00 -60.00  116
  9  \w    -26.00  35.00   0.50    0.10    --  -39.95  19.00  90.00  122
 10  \w     93.00 118.00   0.50    0.10    --   39.95 178.00 -30.00   50
 11  \w    -17.00  15.00   0.50    0.10    --   39.95 -19.00-120.00   64
 12  \w     23.00 103.00   0.50    0.10    --   39.95  57.00   0.00  160
 13  \w    -70.00 -20.00   0.50    0.40    --  -94.50 125.00 -60.00  100
 14  \w    -63.00 -32.00   0.50    0.40    --  -94.50  61.00 150.00   62
 15  \w   -147.00 -74.00   0.50    0.40    --  -94.50 -61.00 -90.00  146
 16  \w   -169.00 -75.00   0.50    0.40    --  -94.50 -45.00 -60.00  188
 17  \w    -51.00 -17.00   0.50    0.40    --  -94.50  45.00-180.00   68
 18  \w    -46.00 -15.00   0.50    0.40    --  -94.50  45.00-150.00   62
 19  \w    -49.00 -16.00   0.50    0.40    --  -94.50  45.00 -90.00   66
 20  \w    -51.00 -15.00   0.50    0.40    --  -94.50  45.00 120.00   72
 21  \w    -50.00 -16.00   0.50    0.40    --  -94.50  45.00 -60.00   68
 22  \w     32.00  84.00   0.50    0.40    --  108.87 -94.00-180.00  104
 23  \w     40.00  67.00   0.50    0.40    --  108.87 -61.00 -90.00   54
 24  \w     34.00  84.00   0.50    0.40    --  108.87 -77.00 120.00  100
 25  \w     47.00  72.00   0.50    0.40    --  108.87 -94.00-150.00   50
 26  \w     43.00 111.00   0.50    0.40    --  108.87-125.00 -90.00  136
 27  \w     51.00 111.00   0.50    0.40    --  108.87-125.00  90.00  120
 28  \w     36.00 107.00   0.50    0.40    --  108.87-106.00  94.66  142
 29  \w    127.00 178.00   0.50    0.40    --  108.87   0.00-180.00  102
 30  \w     76.00 104.00   0.50    0.40    --  108.87 -77.00 -30.00   56
 31  \w     61.00  86.00   0.50    0.40    --  108.87-125.00-180.00   50
 32  \w     50.00 116.00   0.50    0.40    --  108.87   0.00-180.00  132
 33  \w    134.00 178.00   0.50    0.40    --  108.87  45.00 120.00   88
 34  \w     44.00 111.00   0.50    0.40    --  108.87-125.00  30.00  134
 35  \w     39.00  71.00   0.50    0.40    --  108.87 -61.00   0.00   64
 36  \w     67.00 107.00   0.50    0.40    --  108.87-102.00 109.24   80
 37  \w     80.00 121.00   0.50    0.40    --  108.87  45.00 120.00   82
 38  \w     44.00  70.00   0.50    0.40    --  108.87-125.00-120.00   52
 39  \w     78.00 103.00   0.50    0.40    --  108.87 -94.00   0.00   50
 40  \w     37.00  95.00   0.50    0.40    --  108.87-125.00   0.00  116
 41  \w     66.00 111.00   0.50    0.40    --  108.87-125.00 -60.00   90
 42  \w     38.00  63.00   0.50    0.40    --  108.87 -94.00  90.00   50
 43  \w     72.00 178.00   0.50    0.40    --  108.87  30.00  60.00  212
 44  \w     79.00 111.00   0.50    0.40    --  108.87-125.00-120.00   64
 45  \w    106.00 154.00   0.50    0.40    --  108.87 125.00 -60.00   96
 46  \w     59.00 108.00   0.50    0.40    --  108.87 -84.00-117.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0041022000
_diffrn_orient_matrix_UB_12      0.0983753000
_diffrn_orient_matrix_UB_13      -0.0406718000
_diffrn_orient_matrix_UB_21      -0.0982052000
_diffrn_orient_matrix_UB_22      0.0522423000
_diffrn_orient_matrix_UB_23      0.0618462000
_diffrn_orient_matrix_UB_31      0.0892510000
_diffrn_orient_matrix_UB_32      0.0204948000
_diffrn_orient_matrix_UB_33      0.0419712000
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36781
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.021
_diffrn_reflns_theta_min         2.440
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
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    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         11727
_refine_ls_number_restraints     614
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0711
_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^)+(0.1252P)^2^+1.2083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9891
_reflns_number_total             11727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03546e2.cif
_cod_data_source_block           1446-w
_cod_depositor_comments
'Adding full bibliography for 1575315--1575316.cif.'
_cod_database_code               1575315
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H O N S'
_shelx_estimated_absorpt_t_max   0.582
_shelx_estimated_absorpt_t_min   0.444
_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. Rigid bond restraints
 B9, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 B8, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.007 and sigma
for terminal atoms of 0.001 within 2A
Uanis(B8) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(B9) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), C00R(H00R), C00U(H00U), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C012(H012), C013(H013), C014(H014), C017(H017),
 C019(H019), C01A(H01I), C01B(H01B), C01D(H01D), C01G(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01V(H01V), C01W(H01W), C020(H020), C024(H024), C026(H026), C028(H028)
4.b Idealised Me refined as rotating group:
 C01P(H01A,H01C,H01E), C01T(H01O,H01P,H01T), C01U(H01F,H01G,H01H), C01Z(H01U,
 H01X,H01Y), C021(H02A,H02B,H02C), C022(H02M,H02N,H02O), C025(H02P,H02Q,H02R),
 C027(H02S,H02T,H02U), C029(H02D,H02E,H02F), C02A(H02V,H02W,H02X), C02B(H02G,
 H02H,H02I), C02C(H02J,H02K,H02L)
;
_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 1.816
_oxdiff_exptl_absorpt_empirical_full_min 0.600