Optimizing the energy level alignment for achieving record-breaking efficiency in hot exciton deep red OLEDs.
Wu, Yujie; Zhang, Jiasen; Li, Deli; Du, Songyu; Mu, Xilin; Liu, Chunyu; Fang, Kaibo; Feng, Tingting; Wang, Tao; Li, Wei; Ge, Ziyi; Materials horizons 11 (2024) 3928–3934; doi:10.1039/d4mh00441h

data_1571770
_publ_section_title
;
 Optimizing the energy level alignment for achieving record-breaking
 efficiency in hot exciton deep red OLEDs.
;
_journal_issue                   16
_journal_name_full               'Materials horizons'
_journal_page_first              3928
_journal_page_last               3934
_journal_paper_doi               10.1039/d4mh00441h
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         'C44 H32 N6'
_chemical_formula_sum            'C44 H32 N6'
_chemical_formula_weight         644.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-11-22 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.7060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.3110(13)
_cell_length_b                   11.2344(5)
_cell_length_c                   22.7693(9)
_cell_measurement_reflns_used    5929
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.130
_cell_measurement_theta_min      2.369
_cell_volume                     7178.9(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34957
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         1.953
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1107 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.6701.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL 1_0m_a.res in C2/c
CELL   32.3110   11.2344   22.7693     90.00    119.71     90.00
SPGR C2/c
C101 0.506 0.396 0.194 !      11.22 eA-3
C102 0.953 0.095 0.204 !       7.49 eA-3
C103 0.040 0.035 0.735 !       6.03 eA-3
C104 0.485 0.471 0.235 !       3.12 eA-3
Q105 0.487 0.501 0.181 !       1.31 eA-3
Q106 0.937 0.363 0.651 !       0.80 eA-3
Q107 0.177 0.233 0.564 !       0.79 eA-3
Q108 0.750 0.049 0.681 !       0.77 eA-3
Q109 0.817 0.491 0.224 !       0.76 eA-3
Q110 0.972 0.231 0.931 !       0.75 eA-3
Q111 0.783 0.389 0.860 !       0.74 eA-3
Q112 0.793 0.205 0.765 !       0.73 eA-3
Q113 0.608 0.120 0.049 !       0.72 eA-3
Q114 0.450 0.222 0.594 !       0.72 eA-3
Q115 0.392 0.076-0.003 !       0.70 eA-3
Q116 0.629 0.440 0.053 !       0.69 eA-3
Q117 0.588 0.484 0.162 !       0.68 eA-3
Q118 0.474 0.100 0.274 !       0.68 eA-3
Q119 0.363 0.092 0.123 !       0.68 eA-3
Q120 0.849 0.221 0.157 !       0.67 eA-3
Q121 0.984 0.447 0.554 !       0.67 eA-3
Q122 0.657 0.186 0.247 !       0.67 eA-3
Q123 0.120 0.125 0.235 !       0.63 eA-3
Q124 0.971 0.095 0.687 !       0.61 eA-3
Q125 0.498 0.095 0.564 !       0.60 eA-3
Q126 0.626 0.270 0.928 !       0.60 eA-3
Q127 0.997 0.052 0.389 !       0.59 eA-3
Q128 0.828 0.142 0.361 !       0.59 eA-3
Q129 0.423 0.498 0.562 !       0.58 eA-3
Q130 0.030 0.313 0.181 !       0.58 eA-3
Q131 0.959 0.497 0.411 !       0.57 eA-3
Q132 0.569 0.100 0.696 !       0.57 eA-3
Q133 0.440 0.113 0.302 !       0.54 eA-3
Q134 0.363 0.264 0.983 !       0.54 eA-3
Q135 0.968 0.185 0.454 !       0.53 eA-3
Q136 0.570 0.481 0.807 !       0.52 eA-3
Q137 0.814 0.277 0.273 !       0.51 eA-3
Q138 0.503 0.155 0.152 !       0.50 eA-3
;
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0623P)^2^+3.1965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4688
_reflns_number_total             7255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh00441h1.cif
_cod_data_source_block           1_0m_sq
_cod_depositor_comments
'Adding full bibliography for 1571770--1571771.cif.'
_cod_database_code               1571770
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.991
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C10(H10), C37(H37), C11(H11), C19(H19), C29(H29), C15(H15),
 C18(H18), C16(H16), C28(H28), C25(H25), C45(H45), C26(H26), C44(H44), C31(H31),
  C39(H39), C35(H35), C42(H42), C40(H40), C32(H32), C34(H34), C41(H41), C33(H33)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'