A three boron doped B/O/N multi-resonant TADF emitter for improved reverse intersystem crossing rate and efficient pure blue organic light-emitting diodes.
Wu, Sen; Chen, Dongyang; Seinfeld, Mathilde; McKay, Aidan P.; Cordes, David B.; Zhang, Xiaohong; Zysman-Colman, Eli; Chemical science 16 (2025) 15256–15264; doi:10.1039/d5sc03560k

data_1575098
_publ_section_title
;
 A three boron doped B/O/N multi-resonant TADF emitter for improved
 reverse intersystem crossing rate and efficient pure blue organic
 light-emitting diodes.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              15256
_journal_page_last               15264
_journal_paper_doi               10.1039/d5sc03560k
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C52 H46 B3 N O2, C7 H8'
_chemical_formula_sum            'C59 H54 B3 N O2'
_chemical_formula_weight         841.46
_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             2025-03-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-14 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1330(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4318(3)
_cell_length_b                   7.66062(14)
_cell_length_c                   34.8985(4)
_cell_measurement_reflns_used    11322
_cell_measurement_temperature    173
_cell_measurement_theta_max      75.1840
_cell_measurement_theta_min      2.5550
_cell_volume                     4613.42(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (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_temperature      173
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS P200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_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    -84.00  94.00   0.50    4.00    --    5.00  51.00  84.23  356
  2  \w   -185.00  -8.00   0.50   32.00    --  -96.50  55.00  34.84  354
  3  \w   -185.00  -8.00   0.50   32.00    --  -96.50  54.00 120.80  354
  4  \w   -185.00  -8.00   0.50   32.00    --  -96.50  53.00  89.91  354
  5  \w   -185.00  -8.00   0.50   32.00    --  -96.50  55.00  52.64  354
  6  \w   -185.00  -8.00   0.50   32.00    --  -96.50  55.00   7.80  354
  7  \w   -185.00  -8.00   0.50   32.00    --  -96.50  53.00-177.81  354
  8  \w   -185.00-160.00   0.50   32.00    --  -96.50   0.00 -60.00   50
;
_diffrn_measurement_device       'AFC11: Quarter \c 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0267074000
_diffrn_orient_matrix_UB_12      -0.1807602000
_diffrn_orient_matrix_UB_13      -0.0160317000
_diffrn_orient_matrix_UB_21      -0.0754014000
_diffrn_orient_matrix_UB_22      0.0815021000
_diffrn_orient_matrix_UB_23      -0.0207910000
_diffrn_orient_matrix_UB_31      0.0396461000
_diffrn_orient_matrix_UB_32      0.0331697000
_diffrn_orient_matrix_UB_33      -0.0360653000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            38931
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.530
_diffrn_reflns_theta_min         2.558
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku MM-007HF'
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol, toluene'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0818
_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^)+14.5800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6452
_reflns_number_total             9215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03560k3.cif
_cod_data_source_block           TBDON
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1575098.cif.
;
_cod_original_cell_volume        4613.40(13)
_cod_database_code               1575098
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.923
_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:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C18(H18), C41(H41), C43(H43), C51(H51), C53(H53), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C67(H67A,H67B,H67C)
;
_shelx_res_checksum              26800