Geometry engineering of a multiple resonance core <i>via</i> a phenyl-embedded strategy toward highly efficient narrowband blue OLEDs.
Wu, Yimin; Liu, Xiaoyu; Liu, Junjie; Yang, Ge; Han, Songyan; Yang, Dezhi; Cao, Xiaosong; Ma, Dongge; Bin, Zhengyang; You, Jingsong; Materials horizons 10 (2023) 3785–3790; doi:10.1039/d3mh00617d

data_1569369
_publ_section_title
;
 Geometry engineering of a multiple resonance core <i>via</i> a
 phenyl-embedded strategy toward highly efficient narrowband blue OLEDs.
;
_journal_issue                   9
_journal_name_full               'Materials horizons'
_journal_page_first              3785
_journal_page_last               3790
_journal_paper_doi               10.1039/d3mh00617d
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C28 H15 N O2'
_chemical_formula_sum            'C28 H15 N O2'
_chemical_formula_weight         397.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-04-09
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2023-03-15 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.397(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1670(4)
_cell_length_b                   10.9238(4)
_cell_length_c                   11.5354(4)
_cell_measurement_reflns_used    2683
_cell_measurement_temperature    293.9(2)
_cell_measurement_theta_max      71.2750
_cell_measurement_theta_min      4.5070
_cell_volume                     1905.57(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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      air
_diffrn_ambient_temperature      293.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_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    -90.00  -2.00   1.00    1.00    --  -34.85 125.00  30.00   88
  2  \w     16.00 103.00   1.00    1.00    --   34.85  57.00 120.00   87
  3  \w     23.00  90.00   1.00    1.00    --   34.85-125.00   0.00   67
  4  \w    -34.00  53.00   1.00    1.00    --   34.85 -57.00-150.00   87
  5  \w     23.00  90.00   1.00    1.00    --   34.85-125.00-120.00   67
  6  \w    -34.00  53.00   1.00    1.00    --   34.85 -57.00-180.00   87
  7  \w     23.00  90.00   1.00    1.00    --   34.85-125.00 -90.00   67
  8  \w     13.00 105.00   1.00    1.00    --   34.85  38.00   0.00   92
  9  \w     87.00 175.00   1.00    1.60    --  106.90  61.00  30.00   88
 10  \w     36.00 113.00   1.00    1.60    --  106.90-111.00-120.00   77
 11  \w     57.00 151.00   1.00    1.60    --  106.90 178.00 -90.00   94
 12  \w     35.00 133.00   1.00    1.60    --  106.90 -30.00  90.00   98
 13  \w     37.00 110.00   1.00    1.60    --  106.90 -94.00   0.00   73
 14  \w     87.00 175.00   1.00    1.60    --  106.90  61.00 -90.00   88
 15  \w    100.00 178.00   1.00    1.60    --  106.90 111.00  30.00   78
 16  \w    130.00 167.00   1.00    1.60    --  106.90 111.00-120.00   37
 17  \w    138.00 169.00   1.00    1.60    --  106.90  77.00  60.00   31
 18  \w    103.00 129.00   1.00    1.60    --  106.90  77.00  60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0083041000
_diffrn_orient_matrix_UB_12      -0.1285581000
_diffrn_orient_matrix_UB_13      -0.0546079000
_diffrn_orient_matrix_UB_21      0.0357139000
_diffrn_orient_matrix_UB_22      -0.0570860000
_diffrn_orient_matrix_UB_23      0.1163499000
_diffrn_orient_matrix_UB_31      -0.0950667000
_diffrn_orient_matrix_UB_32      -0.0101890000
_diffrn_orient_matrix_UB_33      0.0375813000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5024
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.360
_diffrn_reflns_theta_min         4.994
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1039P)^2^+0.3340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1645
_reflns_number_total             1823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh00617d2.cif
_cod_data_source_block           wym-h6
_cod_depositor_comments
'Adding full bibliography for 1569367--1569372.cif.'
_cod_original_cell_volume        1905.56(10)
_cod_database_code               1569369
_reflns_odcompleteness_completeness 99.94
_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:
 C008(H008), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H)
;
_shelx_res_checksum              77194
_shelx_hkl_checksum              21019
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2020-04-09
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.969
_oxdiff_exptl_absorpt_empirical_full_min 0.646