Molecular design of sensitizers for high-efficiency OLEDs: exploration of energy transfer dynamics.
Liu, Xiao; Wen, Xue-Liang; Zhou, Yang; Tang, Chao; Tang, Diandong; Wang, Qian; Shi, Yibo; Liu, Lin; Sun, Wei; Feng, Kai; Fang, Wei-Hai; Qiao, Juan; Shen, Lin; Chen, Xuebo; Chemical science 16 (2025) 17304–17315; doi:10.1039/d5sc03817k

data_1575566
_publ_section_title
;
 Molecular design of sensitizers for high-efficiency OLEDs: exploration of
 energy transfer dynamics.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              17304
_journal_page_last               17315
_journal_paper_doi               10.1039/d5sc03817k
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C43 H28 N2 O2'
_chemical_formula_sum            'C43 H28 N2 O2'
_chemical_formula_weight         604.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-01-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-12 deposited with the CCDC.	2025-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.848(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.14450(10)
_cell_length_b                   17.9411(5)
_cell_length_c                   32.6591(7)
_cell_measurement_reflns_used    8563
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9100
_cell_measurement_theta_min      3.6210
_cell_volume                     3012.80(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_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   -117.00 -71.00   0.50    0.54    --  -47.05-125.00  60.00   92
  2  \w    -98.00 -73.00   0.50    0.54    --  -47.05-125.00  30.00   50
  3  \w   -152.00-127.00   0.50    2.15    -- -102.00 -72.00 -72.00   50
  4  \w   -172.00-143.00   0.50    2.15    -- -102.00 -45.00   0.00   58
  5  \w    -93.00 -67.00   0.50    0.54    --  -47.05 -72.00 -72.00   52
  6  \w   -116.00 -90.00   0.50    2.15    -- -102.00 -45.00   0.00   52
  7  \w   -170.00 -88.00   0.50    2.15    -- -102.00 -15.00 120.00  164
  8  \w    -68.00 -40.00   0.50    2.15    -- -102.00  61.00 120.00   56
  9  \w   -103.00 -34.00   0.50    2.15    -- -102.00  77.00 150.00  138
 10  \w    -66.00  22.00   0.50    0.54    --  -47.05  72.00  57.00  176
 11  \w    -89.00 -30.00   0.50    2.15    -- -102.00  72.00  57.00  118
 12  \w    -92.00 -50.00   0.50    2.15    -- -102.00  77.00-180.00   84
 13  \w     84.00 109.00   0.50    2.15    --  104.75-125.00   0.00   50
 14  \w     35.00  60.00   0.50    2.15    --  104.75-125.00   0.00   50
 15  \w    112.00 168.00   0.50    2.15    --  104.75  15.00   0.00  112
 16  \w     85.00 164.00   0.50    2.15    --  104.75  72.00  57.00  158
 17  \w     49.00  74.00   0.50    0.54    --   47.05  72.00  57.00   50
 18  \w     77.00 102.00   0.50    2.15    --  104.75 -77.00  90.00   50
 19  \w     36.00  69.00   0.50    2.15    --  104.75 -77.00  90.00   66
 20  \w    -20.00  68.00   0.50    0.54    --   47.05 -72.00 -72.00  176
 21  \w     32.00  90.00   0.50    2.15    --  104.75 -72.00 -72.00  116
 22  \w     33.00  71.00   0.50    2.15    --  104.75 -61.00-150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1762236000
_diffrn_orient_matrix_UB_12      -0.0687655000
_diffrn_orient_matrix_UB_13      -0.0043424000
_diffrn_orient_matrix_UB_21      -0.0143299000
_diffrn_orient_matrix_UB_22      0.0087941000
_diffrn_orient_matrix_UB_23      -0.0469548000
_diffrn_orient_matrix_UB_31      0.2417831000
_diffrn_orient_matrix_UB_32      0.0506609000
_diffrn_orient_matrix_UB_33      0.0023072000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            17794
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         3.661
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       Massive
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0677
_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^)+(0.0986P)^2^+1.4042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4409
_reflns_number_total             5464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03817k2.cif
_cod_data_source_block           exp_20154_auto
_cod_depositor_comments
'Adding full bibliography for 1575566--1575568.cif.'
_cod_database_code               1575566
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.921
_diffrn_oxdiff_digest_frames
;
013dcd777235d531b9bdd6c569267da09d00040c554
;
_diffrn_oxdiff_digest_hkl
;
0132a698a1f2edccfb398f4adce2c2bb64821d
;
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C35(H35), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42)
;
_shelx_res_checksum              5182
_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 2.013
_oxdiff_exptl_absorpt_empirical_full_min 0.227