Nondoped blue fluorescent organic light-emitting diodes based on benzonitrile-anthracene derivative with 10.06% external quantum efficiency and low efficiency roll-off
Liu, Wei; Ying, Shian; Guo, Runda; Qiao, Xianfeng; Leng, Panpan; Zhang, Qing; Wang, Yaxiong; Ma, Dongge; Wang, Lei; Journal of Materials Chemistry C 7 (2019) 1014–; doi:10.1039/C8TC05707A

data_7237566
_publ_section_title
;
 Nondoped blue fluorescent organic light-emitting diodes based on
 benzonitrile-anthracene derivative with 10.06% external quantum
 efficiency and low efficiency roll-off
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1014
_journal_paper_doi               10.1039/C8TC05707A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         '0.33(C39 H24 N2)'
_chemical_formula_sum            'C13 H8 N0.67'
_chemical_formula_weight         173.53
_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     direct
_audit_creation_date             2018-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2018-07-20 deposited with the CCDC.
2018-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                96.694(2)
_cell_angle_beta                 97.320(2)
_cell_angle_gamma                98.178(2)
_cell_formula_units_Z            6
_cell_length_a                   7.4203(2)
_cell_length_b                   13.3663(3)
_cell_length_c                   14.5908(4)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8790
_cell_measurement_theta_min      4.2360
_cell_volume                     1407.32(6)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_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    -45.00  27.00   0.50    0.50    --    0.00 -77.00  60.00  144
  2  \w    -33.00  13.00   0.50    0.50    --    0.00 -82.00 150.00   92
  3  \w    -26.00  15.00   0.50    0.50    --    0.00 -82.00   0.00   82
  4  \w    -33.00  25.00   0.50    0.50    --    0.00 -82.00 -90.00  116
  5  \w    -33.00  -2.00   0.50    0.50    --    0.00 -82.00-150.00   62
  6  \w      5.00  35.00   0.50    0.50    --   94.60 -82.00-180.00   60
  7  \w      5.00 118.00   0.50    0.50    --   94.60 -61.00-120.00  226
  8  \w    130.00 183.00   0.50    0.50    --   94.60  30.00-120.00  106
  9  \w    128.00 154.00   0.50    0.50    --   94.60  82.00-180.00   52
 10  \w      5.00 114.00   0.50    0.50    --   94.60 -61.00  30.00  218
 11  \w     73.00 183.00   0.50    0.50    --   94.60  15.00 -30.00  220
 12  \w     79.00 124.00   0.50    0.50    --   94.60  30.00 -90.00   90
 13  \w    147.00 182.00   0.50    0.50    --   94.60  30.00 -90.00   70
 14  \w     81.00 126.00   0.50    0.50    --   94.60  61.00 -30.00   90
 15  \w     55.00 125.00   0.50    0.50    --   94.60 -82.00-120.00  140
 16  \w     89.00 126.00   0.50    0.50    --   94.60 -82.00  90.00   74
 17  \w    140.00 182.00   0.50    0.50    --   94.60  61.00 -30.00   84
 18  \w     43.00  97.00   0.50    0.50    --   94.60 -82.00-180.00  108
 19  \w      5.00 120.00   0.50    0.50    --   94.60 -82.00  30.00  230
 20  \w     68.00  99.00   0.50    0.50    --   94.60 -82.00 -30.00   62
 21  \w     80.00 122.00   0.50    0.50    --   94.60  30.00-120.00   84
 22  \w     22.00  81.00   0.50    0.50    --   94.60 -45.00 120.00  118
;
_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      -0.0298714000
_diffrn_orient_matrix_UB_12      -0.0237246000
_diffrn_orient_matrix_UB_13      -0.1072252000
_diffrn_orient_matrix_UB_21      0.0237351000
_diffrn_orient_matrix_UB_22      0.1151053000
_diffrn_orient_matrix_UB_23      -0.0070754000
_diffrn_orient_matrix_UB_31      0.2085741000
_diffrn_orient_matrix_UB_32      0.0025617000
_diffrn_orient_matrix_UB_33      0.0014506000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13410
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.958
_diffrn_reflns_theta_min         3.083
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55007
_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_density_diffrn    1.229
_exptl_crystal_description       blank
_exptl_crystal_F_000             544
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+1.0992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1408
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5051
_reflns_number_total             5492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc05707a2.cif
_cod_data_source_block           20180108-2
_cod_database_code               7237566
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C30(H30), C31(H31), C33(H33), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41)
;
_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 1.592
_oxdiff_exptl_absorpt_empirical_full_min 0.323