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_1562419
_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         'C36 H29 N O2'
_chemical_formula_sum            'C36 H29 N O2'
_chemical_formula_weight         507.60
_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     iterative
_audit_creation_date             2020-06-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-21 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                110.783(5)
_cell_angle_beta                 90.710(4)
_cell_angle_gamma                101.904(4)
_cell_formula_units_Z            4
_cell_length_a                   9.6146(5)
_cell_length_b                   16.2601(8)
_cell_length_c                   18.3252(9)
_cell_measurement_reflns_used    2615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0940
_cell_measurement_theta_min      3.3900
_cell_volume                     2609.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -23.00   23.90   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211  -99.0000   30.0000 67

  2 omega  -18.00   52.00   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211   57.0000 -120.0000 100

  3 omega  -32.00   34.50   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211   57.0000  120.0000 95

  4 omega  -19.00   41.20   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211   38.0000   30.0000 86

  5 omega  -68.00  -12.00   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211  -38.0000  -90.0000 80

  6 omega  -15.00   14.40   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211  -99.0000 -120.0000 42

  7 omega    8.00   59.80   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3523   57.0000 -150.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0493806000
_diffrn_orient_matrix_UB_12      -0.0064471000
_diffrn_orient_matrix_UB_13      -0.0316919000
_diffrn_orient_matrix_UB_21      0.0472422000
_diffrn_orient_matrix_UB_22      0.0336602000
_diffrn_orient_matrix_UB_23      -0.0094937000
_diffrn_orient_matrix_UB_31      0.0326239000
_diffrn_orient_matrix_UB_32      -0.0334498000
_diffrn_orient_matrix_UB_33      -0.0251915000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.1497
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.823
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         10638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.2122
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0289P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3687
_reflns_number_total             10638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1mh00530h2.cif
_cod_data_source_block           200601_s1_ry
_cod_depositor_comments
'Adding full bibliography for 1562419--1562422.cif.'
_cod_original_cell_volume        2609.3(2)
_cod_database_code               1562419
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.977
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C2(H2), C3(H3), C4(H4), C10(H10), C12(H12), C17(H17), C18(H18), C20(H20),
 C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31), C32(H32),
  C33(H33), C38(H38), C39(H39), C40(H40), C46(H46), C48(H48), C53(H53),
 C54(H54), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C66(H66),
  C67(H67), C68(H68), C69(H69)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C)
;
_shelx_res_checksum              72128
_olex2_submission_special_instructions 'No special instructions were received'