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_7236752
_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         'C36 H23 N'
_chemical_formula_sum            'C36 H23 N'
_chemical_formula_weight         469.55
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
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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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_cell_angle_gamma                90.00
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_cell_length_b                   7.6742(4)
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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)
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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)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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_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
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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.
;
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'A short history of SHELX (Sheldrick, 2007)/Bruker'
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_diffrn_measurement_details
;
  1 omega  -31.00   16.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4480  -83.0000  -82.0000 47

  2 omega  -80.00    4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4480  -37.0000   60.0000 84

  3 omega  -33.00   -8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4480   77.0000  -30.0000 25

  4 omega    7.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4480   77.0000  -30.0000 47

  5 omega  -23.00    7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7605  -37.0000  150.0000 30
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
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_diffrn_orient_matrix_UB_21      -0.0041759000
_diffrn_orient_matrix_UB_22      -0.0868904000
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_diffrn_orient_matrix_UB_31      -0.0346990000
_diffrn_orient_matrix_UB_32      0.0238038000
_diffrn_orient_matrix_UB_33      -0.0094060000
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         3.12
_diffrn_source                   'Enhance (Mo) X-ray Source'
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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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.14
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_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+2.5213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                3766
_reflns_number_total             4696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc00733g2.cif
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_cod_database_code               7236752
_chemical_oxdiff_formula         C5
_reflns_odcompleteness_completeness 99.59
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