A methyl-shield strategy enables efficient blue thermally activated delayed fluorescence hosts for high-performance fluorescent OLEDs
Ran, You; Yang, Ge; Liu, Yang; Han, Weiguo; Gao, Ge; Su, Rongchuan; Bin, Zhengyang; You, Jingsong; Materials Horizons 8 (2021) 2025–2031; doi:10.1039/D1MH00530H

data_1562420
_publ_section_title
;
 A methyl-shield strategy enables efficient blue thermally activated
 delayed fluorescence hosts for high-performance fluorescent OLEDs
;
_journal_issue                   7
_journal_name_full               'Materials Horizons'
_journal_page_first              2025
_journal_page_last               2031
_journal_paper_doi               10.1039/D1MH00530H
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         'C35 H27 N O2'
_chemical_formula_sum            'C35 H27 N O2'
_chemical_formula_weight         493.57
_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             2020-05-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2020-09-21 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.251(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.25345(19)
_cell_length_b                   34.5061(6)
_cell_length_c                   8.13039(16)
_cell_measurement_reflns_used    4808
_cell_measurement_temperature    296.82(11)
_cell_measurement_theta_max      71.2880
_cell_measurement_theta_min      3.8350
_cell_volume                     2492.31(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.82(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_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   -104.00 -17.00   1.00    1.44    --  -35.10 -57.00  60.00   87
  2  \w    -54.00  33.00   1.00    1.44    --  -35.10  57.00   0.00   87
  3  \w     23.00  90.00   1.00    1.44    --   35.10-125.00-150.00   67
  4  \w    -33.00  54.00   1.00    1.44    --   35.10 -57.00  90.00   87
  5  \w    -33.00  54.00   1.00    1.44    --   35.10 -57.00 -90.00   87
  6  \w     17.00 104.00   1.00    1.44    --   35.10  57.00 -90.00   87
  7  \w     37.00 110.00   1.00    5.75    --  106.90 -94.00-180.00   73
  8  \w     87.00 175.00   1.00    5.75    --  106.90  61.00-180.00   88
  9  \w     78.00 176.00   1.00    5.75    --  106.90  77.00  60.00   98
 10  \w     39.00 127.00   1.00    5.75    --  106.90 -61.00 120.00   88
 11  \w    100.00 178.00   1.00    5.75    --  106.90 111.00   0.00   78
 12  \w     37.00 110.00   1.00    5.75    --  106.90 -94.00  90.00   73
 13  \w     87.00 175.00   1.00    5.75    --  106.90  61.00  90.00   88
 14  \w     37.00 110.00   1.00    5.75    --  106.90 -94.00 -30.00   73
 15  \w     17.00  52.00   1.00    1.44    --   35.10  57.00-180.00   35
 16  \w     13.00 106.00   1.00    1.44    --   35.10  38.00  30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1258804000
_diffrn_orient_matrix_UB_12      -0.0304824000
_diffrn_orient_matrix_UB_13      -0.0239919000
_diffrn_orient_matrix_UB_21      -0.1172009000
_diffrn_orient_matrix_UB_22      0.0305905000
_diffrn_orient_matrix_UB_23      -0.0888322000
_diffrn_orient_matrix_UB_31      0.0220847000
_diffrn_orient_matrix_UB_32      -0.0113462000
_diffrn_orient_matrix_UB_33      -0.1745885000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13748
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.466
_diffrn_reflns_theta_min         4.978
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0965P)^2^+0.4767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4021
_reflns_number_total             4765
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1mh00530h2.cif
_cod_data_source_block           ry-4017
_cod_depositor_comments
'Adding full bibliography for 1562419--1562422.cif.'
_cod_database_code               1562420
_reflns_odcompleteness_completeness 99.96
_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:
 C00D(H00D), C00F(H00F), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010)
2.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C011(H01A,H01B,H01C), C012(H01D,H01E,H01F)
;
_shelx_res_checksum              27469
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2020-05-07
_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 1.421
_oxdiff_exptl_absorpt_empirical_full_min 0.769