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_7237565
_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      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             2018-07-19
_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                90
_cell_angle_beta                 95.866(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   33.7852(9)
_cell_length_b                   9.1188(2)
_cell_length_c                   8.6590(3)
_cell_measurement_reflns_used    8870
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3440
_cell_measurement_theta_min      2.6930
_cell_volume                     2653.70(13)
_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 0.997
_diffrn_measured_fraction_theta_max 0.973
_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    -33.00  23.00   0.50    1.00    --    0.00 -82.00 -30.00  112
  2  \w    -44.00 -19.00   0.50    1.00    --    0.00 -77.00 150.00   50
  3  \w     -1.00  28.00   0.50    1.00    --    0.00 -77.00 150.00   58
  4  \w    -32.00  25.00   0.50    1.00    --    0.00 -82.00  30.00  114
  5  \w    -33.00  15.00   0.50    1.00    --    0.00 -82.00-120.00   96
  6  \w    -32.00  24.00   0.50    1.00    --    0.00 -82.00  90.00  112
  7  \w      7.00 126.00   0.50    4.00    --   94.60 -82.00-120.00  238
  8  \w      5.00  60.00   0.50    4.00    --   94.60 -61.00  60.00  110
  9  \w    154.00 181.00   0.50    4.00    --   94.60  82.00-180.00   54
 10  \w     79.00 110.00   0.50    4.00    --   94.60 -61.00 -90.00   62
 11  \w      6.00 118.00   0.50    4.00    --   94.60 -61.00 120.00  224
 12  \w     76.00 161.00   0.50    4.00    --   94.60  15.00  30.00  170
 13  \w      7.00  82.00   0.50    4.00    --   94.60 -15.00 120.00  150
 14  \w      5.00 109.00   0.50    4.00    --   94.60 -61.00-120.00  208
 15  \w     10.00 101.00   0.50    4.00    --   94.60 -82.00  30.00  182
 16  \w     77.00 125.00   0.50    4.00    --   94.60 -82.00 -30.00   96
 17  \w     67.00 102.00   0.50    4.00    --   94.60 -30.00   0.00   70
 18  \w     18.00  54.00   0.50    4.00    --   94.60 -30.00   0.00   72
 19  \w      7.00  34.00   0.50    4.00    --   94.60 -82.00 -30.00   54
 20  \w     29.00  56.00   0.50    4.00    --   94.60 -61.00 -90.00   54
 21  \w     41.00 111.00   0.50    4.00    --   94.60 -30.00-150.00  140
 22  \w     82.00 107.00   0.50    4.00    --   94.60 -82.00  60.00   50
 23  \w      5.00 121.00   0.50    4.00    --   94.60 -82.00 120.00  232
;
_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      -0.0456700000
_diffrn_orient_matrix_UB_12      -0.0125638000
_diffrn_orient_matrix_UB_13      -0.0263278000
_diffrn_orient_matrix_UB_21      0.0032408000
_diffrn_orient_matrix_UB_22      -0.1676134000
_diffrn_orient_matrix_UB_23      0.0194693000
_diffrn_orient_matrix_UB_31      -0.0024033000
_diffrn_orient_matrix_UB_32      0.0167709000
_diffrn_orient_matrix_UB_33      0.1758279000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            25807
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.853
_diffrn_reflns_theta_min         2.629
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24341
_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    1.303
_exptl_crystal_description       blank
_exptl_crystal_F_000             1088
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0833P)^2^+0.6271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4253
_reflns_number_total             5311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc05707a2.cif
_cod_data_source_block           20180126-3
_cod_database_code               7237565
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 99.74
_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:
 C00A(H00A), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014)
;
_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 3.160
_oxdiff_exptl_absorpt_empirical_full_min 0.325