Highly efficient TADF OLEDs with low efficiency roll-off based on novel acridine–carbazole hybrid donor-substituted pyrimidine derivatives
Zhang, Qing; Sun, Shuaiqiang; Chung, Won Jae; Yoon, Sung Joon; Wang, Yaxiong; Guo, Runda; Ye, Shaofeng; Lee, Jun Yeob; Wang, Lei; Journal of Materials Chemistry C 7 (2019) 12248–; doi:10.1039/C9TC04284A

data_7237987
_publ_section_title
;
 Highly efficient TADF OLEDs with low efficiency roll-off based on novel
 acridine--carbazole hybrid donor-substituted pyrimidine derivatives
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12248
_journal_paper_doi               10.1039/C9TC04284A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C49 H36 N4'
_chemical_formula_sum            'C49 H36 N4'
_chemical_formula_weight         680.82
_chemical_name_systematic        23AcCz-PM
_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     dual
_audit_creation_date             2019-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-11 deposited with the CCDC.	2019-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.7880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.36270(10)
_cell_length_b                   14.61580(10)
_cell_length_c                   16.73570(10)
_cell_measurement_reflns_used    25883
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6370
_cell_measurement_theta_min      3.0200
_cell_volume                     3578.16(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_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    -19.00  30.00   0.50    0.50    --    0.00 -82.00   0.00   98
  2  \w    -17.00  15.00   0.50    0.50    --    0.00 -82.00 -60.00   64
  3  \w     44.00  89.00   0.50    0.50    --    0.00  38.00 -30.00   90
  4  \w    -32.00  31.00   0.50    0.50    --    0.00 -82.00-180.00  126
  5  \w    -12.00  30.00   0.50    0.50    --    0.00 -82.00-120.00   84
  6  \w    -17.00  22.00   0.50    0.50    --    0.00  38.00 -30.00   78
  7  \w     56.00  84.00   0.50    0.50    --    0.00  38.00   0.00   56
  8  \w     73.00 175.00   0.50    0.50    --   94.60  15.00  60.00  204
  9  \w     43.00  69.00   0.50    0.50    --   94.60 -82.00 120.00   52
 10  \w     74.00 113.00   0.50    0.50    --   94.60 -82.00-150.00   78
 11  \w     77.00 103.00   0.50    0.50    --   94.60 -82.00 120.00   52
 12  \w      5.00 113.00   0.50    0.50    --   94.60 -45.00 150.00  216
 13  \w     87.00 125.00   0.50    0.50    --   94.60 -82.00   0.00   76
 14  \w     35.00 117.00   0.50    0.50    --   94.60 -61.00 150.00  164
 15  \w     58.00 106.00   0.50    0.50    --   94.60 -82.00-120.00   96
 16  \w     24.00 125.00   0.50    0.50    --   94.60 -82.00 -60.00  202
 17  \w     41.00 119.00   0.50    0.50    --   94.60 -82.00  90.00  156
 18  \w     68.00 104.00   0.50    0.50    --   94.60 -82.00 150.00   72
 19  \w     71.00 170.00   0.50    0.50    --   94.60  15.00 150.00  198
 20  \w     90.00 122.00   0.50    0.50    --   94.60  82.00-120.00   64
 21  \w     66.00 119.00   0.50    0.50    --   94.60 -82.00  30.00  106
 22  \w      5.00 109.00   0.50    0.50    --   94.60 -61.00 -60.00  208
 23  \w      6.00 108.00   0.50    0.50    --   94.60 -30.00 -60.00  204
 24  \w     16.00  41.00   0.50    0.50    --   94.60 -82.00-150.00   50
 25  \w     13.00 109.00   0.50    0.50    --   94.60 -30.00  30.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0259516000
_diffrn_orient_matrix_UB_12      0.0447221000
_diffrn_orient_matrix_UB_13      0.0729911000
_diffrn_orient_matrix_UB_21      -0.0921454000
_diffrn_orient_matrix_UB_22      0.0303622000
_diffrn_orient_matrix_UB_23      -0.0615333000
_diffrn_orient_matrix_UB_31      -0.0437959000
_diffrn_orient_matrix_UB_32      -0.0905216000
_diffrn_orient_matrix_UB_33      0.0152618000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41065
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.963
_diffrn_reflns_theta_min         3.021
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       needle
_exptl_crystal_F_000             1432
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0430P)^2^+1.3221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6652
_reflns_number_total             7160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04284a2.cif
_cod_data_source_block           20190510_23accz-pm
_cod_database_code               7237987
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.99
_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:
 C33(H33), C32(H32), C43(H43), C8(H8), C27(H27), C46(H46), C24(H24), C25(H25),
 C37(H37), C44(H44), C41(H41), C45(H45), C26(H26), C4(H4), C15(H15), C19(H19),
 C38(H38), C5(H5), C21(H21), C11(H11), C20(H20), C3(H3), C18(H18), C14(H14),
 C2(H2), C39(H39), C13(H13), C40(H40), C1(H1), C12(H12)
2.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_shelx_res_checksum              44615
_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 1.419
_oxdiff_exptl_absorpt_empirical_full_min 0.715