Peripherally fused spiro structures enable the development of narrowband TADF emitters for highly efficient blue OLEDs.
Li, Deli; Liu, Denghui; Li, Mengke; Liu, Qingchao; Liu, Wei; Li, Wei; Su, Shi-Jian; Jiang, Xuchuan; Chemical science 16 (2025) 18332–18340; doi:10.1039/d5sc05501f

data_1575588
_publ_section_title
;
 Peripherally fused spiro structures enable the development of narrowband
 TADF emitters for highly efficient blue OLEDs.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              18332
_journal_page_last               18340
_journal_paper_doi               10.1039/d5sc05501f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '0.07(C55 H43 B N2 O)'
_chemical_formula_sum            'C3.79 H2.97 B0.07 N0.14 O0.07'
_chemical_formula_weight         52.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-12-07 deposited with the CCDC.	2025-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.0936(7)
_cell_angle_gamma                90
_cell_formula_units_Z            58
_cell_length_a                   28.49936(19)
_cell_length_b                   9.31608(7)
_cell_length_c                   15.74192(12)
_cell_measurement_reflns_used    17008
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      71.7790
_cell_measurement_theta_min      4.3550
_cell_volume                     4163.01(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0178
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_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   -106.00 -39.00   1.00    1.78    --  -33.50-178.00 -30.00   67
  2  \w      1.00  74.00   1.00    1.78    --   35.49 -99.00-180.00   73
  3  \w    -32.00  52.00   1.00    1.78    --   35.49 -57.00-150.00   84
  4  \w     19.00 103.00   1.00    1.78    --   35.49  57.00 120.00   84
  5  \w    -18.00  62.00   1.00    1.78    --   35.49 -77.00   0.00   80
  6  \w     61.00 108.00   1.00    1.78    --   35.49 178.00  30.00   47
  7  \w    101.00 175.00   1.00    7.15    --  107.32  77.00   0.00   74
  8  \w    104.00 177.00   1.00    7.15    --  107.32 111.00-180.00   73
  9  \w     38.00 106.00   1.00    7.15    --  107.32 -94.00-120.00   68
 10  \w    101.00 175.00   1.00    7.15    --  107.32  77.00 -60.00   74
 11  \w     37.00 109.00   1.00    7.15    --  107.32-111.00  60.00   72
 12  \w     38.00 106.00   1.00    7.15    --  107.32 -94.00 -60.00   68
 13  \w    104.00 177.00   1.00    7.15    --  107.32 111.00 -30.00   73
 14  \w     37.00 129.00   1.00    7.15    --  107.32 -30.00-120.00   92
 15  \w     19.00 103.00   1.00    1.78    --   35.49  57.00-120.00   84
 16  \w     19.00 103.00   1.00    1.78    --   35.49  57.00-180.00   84
 17  \w     19.00 103.00   1.00    1.78    --   35.49  57.00 -30.00   84
 18  \w    -34.00  55.00   1.00    1.78    --   35.49 -37.00  90.00   89
 19  \w    -34.00  55.00   1.00    1.78    --   35.49 -37.00-120.00   89
 20  \w     19.00 103.00   1.00    1.78    --   35.49  57.00  30.00   84
 21  \w     89.00 174.00   1.00    7.15    --  107.32  61.00-120.00   85
 22  \w     69.00 175.00   1.00    7.15    --  107.32  15.00-180.00  106
 23  \w     90.00 176.00   1.00    7.15    --  107.32  45.00  60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0347857000
_diffrn_orient_matrix_UB_12      0.1162362000
_diffrn_orient_matrix_UB_13      -0.0246265000
_diffrn_orient_matrix_UB_21      0.0412329000
_diffrn_orient_matrix_UB_22      -0.1054785000
_diffrn_orient_matrix_UB_23      0.0188624000
_diffrn_orient_matrix_UB_31      -0.0059208000
_diffrn_orient_matrix_UB_32      -0.0520370000
_diffrn_orient_matrix_UB_33      -0.0932287000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31727
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.782
_diffrn_reflns_theta_min         4.673
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       cube
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0584
_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^)+(0.1095P)^2^+0.7317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6981
_reflns_number_total             8050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05501f2.cif
_cod_data_source_block           20241125_ldl_sfx1
_cod_depositor_comments          'Adding full bibliography for 1575588.cif.'
_cod_database_code               1575588
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         CHBNO
_shelx_estimated_absorpt_t_max   0.832
_shelx_estimated_absorpt_t_min   0.812
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C6(H6), C7(H7), C9(H9), C16(H16), C17(H17), C20(H20), C22(H22), C25(H25),
 C28(H28), C30(H30), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C46(H46), C47(H47), C49(H49), C51(H51), C52(H52),
 C53(H53), C56(H56)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C)
;
_shelx_res_checksum              11942
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.354
_oxdiff_exptl_absorpt_empirical_full_min 0.720