π–π stacking: a strategy to improve the electron mobilities of bipolar hosts for TADF and phosphorescent devices with low efficiency roll-off
Cai, Minghan; Song, Xiaozeng; Zhang, Dongdong; Qiao, Juan; Duan, Lian; Journal of Materials Chemistry C 5 (2017) 3372–; doi:10.1039/C7TC00733G

data_7236753
_publ_section_title
;
 \p--\p stacking: a strategy to improve the electron mobilities of bipolar
 hosts for TADF and phosphorescent devices with low efficiency roll-off
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3372
_journal_paper_doi               10.1039/C7TC00733G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         '1(C36 H23 N)'
_chemical_formula_sum            'C36 H23 N'
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_space_group_name_Hall           '-P 1'
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  Olex2 1.1
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2016-12-28 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      103.2
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -75.00  -37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2918  -37.0000 -150.0000 38

  2 omega  -24.00   10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2918  -85.0000   52.0000 34

  3 omega  -25.00    1.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2918   85.0000   -8.0000 26

  4 omega  -24.00   15.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2918  -85.0000 -171.0000 39

  5 omega  -16.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2918   37.0000    0.0000 38

  6 omega   -1.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6043   37.0000 -150.0000 89

  7 omega  -45.00  -18.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6043  -37.0000 -120.0000 27

  8 omega   20.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6043   37.0000   90.0000 67

  9 omega  -49.00    2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6043  -37.0000  -90.0000 51

 10 omega  -30.00   45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6043  -77.0000  -30.0000 75

 11 omega   43.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6043   37.0000 -120.0000 27
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0528165000
_diffrn_orient_matrix_UB_12      0.0213418000
_diffrn_orient_matrix_UB_13      -0.0088793000
_diffrn_orient_matrix_UB_21      -0.0115663000
_diffrn_orient_matrix_UB_22      -0.0298439000
_diffrn_orient_matrix_UB_23      -0.0218490000
_diffrn_orient_matrix_UB_31      -0.0518037000
_diffrn_orient_matrix_UB_32      0.0179656000
_diffrn_orient_matrix_UB_33      -0.0121392000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46977
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1478
_refine_ls_number_reflns         18261
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.2514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                9491
_reflns_number_total             18261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc00733g2.cif
_cod_data_source_block           exp_3563
_cod_database_code               7236753
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32