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_7237986
_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         '2(C49 H36 N4)'
_chemical_formula_sum            'C98 H72 N8'
_chemical_formula_weight         1361.63
_chemical_name_systematic        12AcCz-PM
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-11
_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                83.7970(10)
_cell_angle_beta                 86.3580(10)
_cell_angle_gamma                69.3060(10)
_cell_formula_units_Z            2
_cell_length_a                   15.0083(2)
_cell_length_b                   15.8070(2)
_cell_length_c                   15.9762(2)
_cell_measurement_reflns_used    76233
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6340
_cell_measurement_theta_min      2.7740
_cell_volume                     3523.53(8)
_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 0.996
_diffrn_measured_fraction_theta_max 0.980
_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     37.00  83.00   0.50    0.50    --    0.00  57.00 -30.00   92
  2  \w    -87.00  -7.00   0.50    0.50    --    0.00 -38.00-150.00  160
  3  \w    -32.00  31.00   0.50    0.50    --    0.00 -82.00  90.00  126
  4  \w     51.00  87.00   0.50    0.50    --    0.00  38.00 120.00   72
  5  \w    -16.00  31.00   0.50    0.50    --    0.00 -82.00 -90.00   94
  6  \w    -16.00  29.00   0.50    0.50    --    0.00  38.00-180.00   90
  7  \w     35.00  85.00   0.50    0.50    --    0.00  57.00-180.00  100
  8  \w    -22.00   5.00   0.50    0.50    --    0.00  57.00 -60.00   54
  9  \w     35.00  61.00   0.50    0.50    --    0.00  38.00-180.00   52
 10  \w    -27.00  -1.00   0.50    0.50    --    0.00  73.00 158.48   52
 11  \w    -16.00  25.00   0.50    0.50    --    0.00  38.00 120.00   82
 12  \w     15.00  40.00   0.50    0.50    --    0.00  19.00   0.00   50
 13  \w     61.00  88.00   0.50    0.50    --    0.00  38.00  90.00   54
 14  \w    -16.00  29.00   0.50    0.50    --    0.00  38.00  90.00   90
 15  \w    -18.00  14.00   0.50    0.50    --    0.00  19.00   0.00   64
 16  \w    -12.00  13.00   0.50    0.50    --    0.00  57.00 -30.00   50
 17  \w    -41.00  -2.00   0.50    0.50    --    0.00 -77.00 150.00   78
 18  \w     30.00  72.00   0.50    0.50    --    0.00  57.00 -60.00   84
 19  \w     68.00  93.00   0.50    0.50    --   94.60  70.00-155.37   50
 20  \w     66.00 118.00   0.50    0.50    --   94.60  74.00  62.81  104
 21  \w     70.00  95.00   0.50    0.50    --   94.60  64.00 121.19   50
 22  \w    159.00 184.00   0.50    0.50    --   94.60  64.00  47.62   50
 23  \w     68.00  94.00   0.50    0.50    --   94.60  70.00 -29.01   52
 24  \w     67.00  93.00   0.50    0.50    --   94.60  73.00  23.51   52
 25  \w     66.00  92.00   0.50    0.50    --   94.60  74.00 -83.36   52
 26  \w     69.00  95.00   0.50    0.50    --   94.60  67.00-134.85   52
 27  \w     66.00 140.00   0.50    0.50    --   94.60  74.00-112.96  148
 28  \w    145.00 170.00   0.50    0.50    --   94.60  74.00-112.96   50
 29  \w     67.00  93.00   0.50    0.50    --   94.60  72.00-152.25   52
 30  \w     70.00  96.00   0.50    0.50    --   94.60  63.00 106.15   52
 31  \w     70.00  95.00   0.50    0.50    --   94.60  64.00  47.62   50
 32  \w     74.00 184.00   0.50    0.50    --   94.60  51.00  56.02  220
 33  \w     74.00 184.00   0.50    0.50    --   94.60  53.00-155.00  220
 34  \w     69.00  99.00   0.50    0.50    --   94.60  68.00 160.57   60
 35  \w     70.00 163.00   0.50    0.50    --   94.60  64.00 174.33  186
 36  \w    124.00 168.00   0.50    0.50    --   94.60  74.00-169.31   88
 37  \w     66.00  96.00   0.50    0.50    --   94.60  75.00  51.24   60
 38  \w     66.00  91.00   0.50    0.50    --   94.60  74.00 -69.02   50
 39  \w     67.00  92.00   0.50    0.50    --   94.60  73.00 121.69   50
 40  \w    144.00 169.00   0.50    0.50    --   94.60  69.00-131.39   50
 41  \w     67.00  92.00   0.50    0.50    --   94.60  72.00-116.90   50
 42  \w     66.00  92.00   0.50    0.50    --   94.60  75.00 170.52   52
 43  \w     67.00  92.00   0.50    0.50    --   94.60  73.00  83.69   50
 44  \w    136.00 162.00   0.50    0.50    --   94.60  73.00  83.69   52
 45  \w      9.00 126.00   0.50    0.50    --   94.60 -82.00-180.00  234
 46  \w      5.00  82.00   0.50    0.50    --   94.60 -82.00   0.00  154
 47  \w     32.00 122.00   0.50    0.50    --   94.60 -82.00  60.00  180
 48  \w     66.00  92.00   0.50    0.50    --   94.60  74.00-169.31   52
 49  \w     75.00 100.00   0.50    0.50    --   94.60  45.00  46.93   50
 50  \w     67.00  93.00   0.50    0.50    --   94.60  73.00 129.62   52
 51  \w     20.00  46.00   0.50    0.50    --   94.60 -82.00 -30.00   52
 52  \w     58.00 124.00   0.50    0.50    --   94.60 -82.00 -30.00  132
 53  \w    131.00 174.00   0.50    0.50    --   94.60  67.00  -2.84   86
 54  \w     66.00  91.00   0.50    0.50    --   94.60  74.00  -0.20   50
 55  \w     69.00  95.00   0.50    0.50    --   94.60  69.00-131.39   52
 56  \w     69.00 123.00   0.50    0.50    --   94.60  67.00  -2.84  108
 57  \w      5.00  71.00   0.50    0.50    --   94.60 -82.00-150.00  132
 58  \w     89.00 124.00   0.50    0.50    --   94.60 -82.00-150.00   70
 59  \w     67.00  92.00   0.50    0.50    --   94.60  72.00-125.84   50
 60  \w     67.00  93.00   0.50    0.50    --   94.60  72.00 144.03   52
 61  \w     67.00  93.00   0.50    0.50    --   94.60  71.00  44.75   52
 62  \w     72.00  98.00   0.50    0.50    --   94.60  61.00  30.00   52
 63  \w     70.00 140.00   0.50    0.50    --   94.60  65.00 125.94  140
 64  \w     71.00 124.00   0.50    0.50    --   94.60  59.00 -20.87  106
 65  \w     68.00 181.00   0.50    0.50    --   94.60  70.00 -17.66  226
 66  \w     69.00 183.00   0.50    0.50    --   94.60  66.00 -78.28  228
 67  \w     33.00 105.00   0.50    0.50    --   94.60 -82.00  90.00  144
 68  \w     69.00 183.00   0.50    0.50    --   94.60  67.00 105.13  228
 69  \w      8.00 104.00   0.50    0.50    --   94.60 -82.00 -90.00  192
 70  \w    124.00 166.00   0.50    0.50    --   94.60  65.00 -85.53   84
 71  \w     71.00  97.00   0.50    0.50    --   94.60  61.00 150.00   52
 72  \w     71.00 117.00   0.50    0.50    --   94.60  65.00 -85.53   92
 73  \w     67.00  93.00   0.50    0.50    --   94.60  75.00 -52.97   52
 74  \w    158.00 183.00   0.50    0.50    --   94.60  70.00-155.37   50
 75  \w     71.00 130.00   0.50    0.50    --   94.60  61.00  90.00  118
 76  \w     45.00 123.00   0.50    0.50    --   94.60 -82.00 120.00  156
 77  \w    159.00 184.00   0.50    0.50    --   94.60  64.00 121.19   50
 78  \w     68.00 182.00   0.50    0.50    --   94.60  69.00 -53.25  228
 79  \w     69.00 119.00   0.50    0.50    --   94.60  67.00 -92.84  100
 80  \w     68.00  94.00   0.50    0.50    --   94.60  70.00 173.55   52
;
_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      -0.0350320000
_diffrn_orient_matrix_UB_12      -0.0617061000
_diffrn_orient_matrix_UB_13      -0.0473791000
_diffrn_orient_matrix_UB_21      0.0228608000
_diffrn_orient_matrix_UB_22      0.0456356000
_diffrn_orient_matrix_UB_23      -0.0846792000
_diffrn_orient_matrix_UB_31      0.1014845000
_diffrn_orient_matrix_UB_32      -0.0711034000
_diffrn_orient_matrix_UB_33      -0.0001403000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            99963
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.064
_diffrn_reflns_theta_min         2.783
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71247
_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    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         14046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0285P)^2^+2.6198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13547
_reflns_number_total             14046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04284a2.cif
_cod_data_source_block           20190509_12accz-pm
_cod_database_code               7237986
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_res_checksum              74926
_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 1.469
_oxdiff_exptl_absorpt_empirical_full_min 0.733