Efficient Deep-Blue Fluorescent OLEDs with a High Exciton Utilization Efficiency from a Fully Twisted Phenanthroimidazole-Anthracene Emitter.
Xu, Yuwei; Liang, Xiaoming; Liang, Yiqian; Guo, Xiaomin; Hanif, Muddasir; Zhou, Jiadong; Zhou, Xuehong; Wang, Cong; Yao, Jingwen; Zhao, Ruiyang; Hu, Dehua; Qiao, Xianfeng; Ma, Dongge; Ma, Yuguang; ACS applied materials & interfaces 11 (2019) 31139–31146; doi:10.1021/acsami.9b10823

data_4514591
_publ_section_title
;
 Efficient Deep-Blue Fluorescent OLEDs with a High Exciton Utilization
 Efficiency from a Fully Twisted Phenanthroimidazole-Anthracene Emitter.
;
_journal_issue                   34
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              31139
_journal_page_last               31146
_journal_paper_doi               10.1021/acsami.9b10823
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C59 H37 N3'
_chemical_formula_sum            'C59 H37 N3'
_chemical_formula_weight         787.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                100.017(2)
_cell_angle_beta                 91.151(2)
_cell_angle_gamma                103.317(3)
_cell_formula_units_Z            4
_cell_length_a                   8.9146(3)
_cell_length_b                   13.5124(4)
_cell_length_c                   35.9562(8)
_cell_measurement_reflns_used    6285
_cell_measurement_temperature    299.8(6)
_cell_measurement_theta_max      65.7910
_cell_measurement_theta_min      3.3970
_cell_volume                     4142.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (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)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.8(6)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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    -21.00  12.00   0.50    1.00    --    0.00 -38.00 -60.00   66
  2  \w    -70.00   5.00   0.50    1.00    --    0.00 -19.00 120.00  150
  3  \w     59.00  88.00   0.50    1.00    --    0.00  72.00-150.00   58
  4  \w    -14.00  26.00   0.50    1.00    --    0.00  72.00-150.00   80
  5  \w     -9.00  85.00   0.50    1.00    --    0.00  57.00  90.00  188
  6  \w      6.00  50.00   0.50    5.00    --    5.00  38.00 -30.00   88
  7  \w    -99.00 -70.00   0.50    5.00    --  -98.80  72.00  30.00   58
  8  \w    -75.00 -41.00   0.50    5.00    --  -98.80  72.00 120.00   68
  9  \w   -113.00 -40.00   0.50    5.00    --  -98.80  38.00 -90.00  146
 10  \w   -112.00 -10.00   0.50    5.00    --  -98.80  19.00 -90.00  204
 11  \w    -99.00 -39.00   0.50    5.00    --  -98.80  72.00-180.00  120
 12  \w   -112.00 -36.00   0.50    5.00    --  -98.80  72.00 -30.00  152
 13  \w   -113.00 -56.00   0.50    5.00    --  -98.80  72.00-120.00  114
 14  \w   -110.00 -79.00   0.50    5.00    --  -98.80  72.00 120.00   62
 15  \w   -187.00-124.00   0.50    5.00    --  -98.80 -19.00 -90.00  126
 16  \w   -113.00 -18.00   0.50    5.00    --  -98.80  72.00 150.00  190
 17  \w   -113.00 -31.00   0.50    5.00    --  -98.80  38.00  90.00  164
 18  \w   -186.00 -91.00   0.50    5.00    --  -98.80 -38.00 -60.00  190
 19  \w    -60.00 -34.00   0.50    5.00    --  -98.80  72.00  30.00   52
 20  \w   -112.00 -29.00   0.50    5.00    --  -98.80  72.00  60.00  166
 21  \w   -111.00 -85.00   0.50    5.00    --  -98.80  72.00   0.00   52
 22  \w    -62.00 -36.00   0.50    5.00    --  -98.80  72.00   0.00   52
 23  \w    -67.00 -42.00   0.50    5.00    --  -98.80  72.00  90.00   50
 24  \w   -179.00 -86.00   0.50    5.00    --  -98.80 -38.00 -30.00  186
 25  \w   -132.00-106.00   0.50    5.00    --  -98.80 -19.00-180.00   52
 26  \w   -111.00 -38.00   0.50    5.00    --  -98.80  72.00 -60.00  146
 27  \w    -93.00 -29.00   0.50    5.00    --  -98.80  72.00 -90.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0623903000
_diffrn_orient_matrix_UB_12      0.1128947000
_diffrn_orient_matrix_UB_13      -0.0048774000
_diffrn_orient_matrix_UB_21      -0.0199684000
_diffrn_orient_matrix_UB_22      0.0374444000
_diffrn_orient_matrix_UB_23      0.0421809000
_diffrn_orient_matrix_UB_31      0.1654430000
_diffrn_orient_matrix_UB_32      -0.0076105000
_diffrn_orient_matrix_UB_33      0.0098734000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            40386
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.418
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         14432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0505P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7216
_reflns_number_total             14432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b10823_si_003.cif
_cod_data_source_block           PAC
_cod_depositor_comments
;

2020-04-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C59 H37 N3)'
_cod_original_formula_sum        'C118 H74 N6'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1575.83
_cod_database_code               4514591
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 97.68
_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:
 C009(H009), C00V(H00V), C00Y(H00Y), C017(H017), C018(H018), C019(H019),
 C01B(H01B), C01C(H01C), C01D(H01D), C01F(H01F), C01G(H01G), C01I(H01I),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01T(H01T), C01U(H01U), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C020(H020), C021(H021), C022(H022), C023(H023), C024(H024), C026(H026),
 C027(H027), C028(H028), C029(H029), C02B(H02B), C02C(H02C), C02D(H02D),
 C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H), C02J(H02J), C02K(H02K),
 C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q),
 C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C032(H032),
 C033(H033), C034(H034), C035(H035), C036(H036), C037(H037), C038(H038),
 C039(H039), C03A(H03A), C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E),
 C03F(H03F), C03G(H03G)
;
_shelx_res_checksum              58920
_shelx_hkl_checksum              50864
_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 3.123
_oxdiff_exptl_absorpt_empirical_full_min 0.646