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_1575568
_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 O S'
_chemical_formula_sum            'C43 H28 N2 O S'
_chemical_formula_weight         620.73
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                88.798(2)
_cell_angle_beta                 76.812(2)
_cell_angle_gamma                74.108(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8906(2)
_cell_length_b                   9.0722(2)
_cell_length_c                   10.1623(2)
_cell_measurement_reflns_used    21512
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      76.2460
_cell_measurement_theta_min      4.3820
_cell_volume                     766.79(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     36.00  75.00   0.50    0.15    --  104.75-125.00-180.00   78
  2  \w     84.00 117.00   0.50    0.15    --  104.75-125.00-180.00   66
  3  \w     17.00  92.00   0.50    0.05    --   46.90-125.00 -90.00  150
  4  \w     78.00 110.00   0.50    0.15    --  104.75-125.00 -60.00   64
  5  \w     85.00 115.00   0.50    0.15    --  104.75-125.00 -30.00   60
  6  \w     71.00 108.00   0.50    0.15    --  104.75 -94.00   0.00   74
  7  \w     36.00  61.00   0.50    0.15    --  104.75-125.00 -30.00   50
  8  \w     44.00 115.00   0.50    0.15    --  104.75-125.00   0.00  142
  9  \w     35.00  64.00   0.50    0.15    --  104.75-125.00 150.00   58
 10  \w     90.00 116.00   0.50    0.15    --  104.75-125.00 150.00   52
 11  \w     81.00 107.00   0.50    0.15    --  104.75 -94.00 120.00   52
 12  \w     34.00  77.00   0.50    0.15    --  104.75 -94.00 120.00   86
 13  \w     84.00 109.00   0.50    0.15    --  104.75 -94.00  30.00   50
 14  \w     45.00  79.00   0.50    0.15    --  104.75 -94.00  90.00   68
 15  \w     76.00 102.00   0.50    0.15    --  104.75 -94.00 150.00   52
 16  \w     56.00 100.00   0.50    0.15    --  104.75 -94.00  60.00   88
 17  \w     34.00  65.00   0.50    0.15    --  104.75 -94.00  30.00   62
 18  \w     37.00  64.00   0.50    0.15    --  104.75 -94.00   0.00   54
 19  \w     54.00 109.00   0.50    0.15    --  104.75 -94.00-180.00  110
 20  \w     37.00  77.00   0.50    0.15    --  104.75 -77.00-120.00   80
 21  \w     82.00 107.00   0.50    0.15    --  104.75 -77.00-120.00   50
 22  \w     75.00 101.00   0.50    0.15    --  104.75 -77.00-180.00   52
 23  \w     32.00  69.00   0.50    0.15    --  104.75 -77.00-180.00   74
 24  \w     32.00  57.00   0.50    0.15    --  104.75 -61.00-150.00   50
 25  \w     32.00  69.00   0.50    0.15    --  104.75 -61.00-180.00   74
 26  \w     33.00  72.00   0.50    0.15    --  104.75 -61.00 -90.00   78
 27  \w     36.00  96.00   0.50    0.15    --  104.75 -77.00 -30.00  120
 28  \w     37.00  73.00   0.50    0.15    --  104.75 -61.00  30.00   72
 29  \w     32.00  63.00   0.50    0.15    --  104.75 -61.00 150.00   62
 30  \w    101.00 126.00   0.50    0.15    --  104.75  45.00 120.00   50
 31  \w     39.00  65.00   0.50    0.05    --   62.00  77.00  84.83   52
 32  \w     86.00 112.00   0.50    0.15    --  104.75  77.00 -30.00   52
 33  \w    137.00 163.00   0.50    0.15    --  104.75  77.00 -30.00   52
 34  \w    142.00 176.00   0.50    0.15    --  104.75  77.00 -90.00   68
 35  \w    144.00 169.00   0.50    0.15    --  104.75  77.00-180.00   50
 36  \w     84.00 136.00   0.50    0.15    --  104.75  77.00 -90.00  104
 37  \w     82.00 134.00   0.50    0.15    --  104.75  77.00-180.00  104
 38  \w     43.00  69.00   0.50    0.05    --   66.00  77.00-172.36   52
 39  \w     39.00  65.00   0.50    0.05    --   62.00  77.00-100.44   52
 40  \w     90.00 141.00   0.50    0.15    --  104.75  77.00-150.00  102
 41  \w    145.00 171.00   0.50    0.15    --  104.75  77.00-150.00   52
 42  \w     86.00 165.00   0.50    0.15    --  104.75  77.00 -60.00  158
 43  \w     34.00  62.00   0.50    0.05    --   54.00  75.00-131.60   56
 44  \w     90.00 137.00   0.50    0.15    --  104.75  61.00 -90.00   94
 45  \w     98.00 170.00   0.50    0.15    --  104.75  45.00   0.00  144
 46  \w     99.00 177.00   0.50    0.15    --  104.75  61.00  30.00  156
 47  \w    113.00 139.00   0.50    0.15    --  104.75  45.00 -30.00   52
 48  \w     37.00  63.00   0.50    0.05    --   58.00  72.00  57.57   52
 49  \w     82.00 130.00   0.50    0.15    --  104.75  77.00  90.00   96
 50  \w    127.00 153.00   0.50    0.15    --  104.75  45.00 120.00   52
 51  \w    117.00 176.00   0.50    0.15    --  104.75  45.00  90.00  118
 52  \w    143.00 177.00   0.50    0.15    --  104.75  45.00 173.00   68
 53  \w    125.00 176.00   0.50    0.15    --  104.75  45.00 150.00  102
 54  \w    103.00 136.00   0.50    0.15    --  104.75  45.00 173.00   66
 55  \w     36.00  64.00   0.50    0.05    --   46.90  37.00  90.00   56
 56  \w     66.00 116.00   0.50    0.05    --   46.90  45.00 173.00  100
 57  \w     24.00  50.00   0.50    0.05    --   46.90  77.00  90.00   52
 58  \w     24.00  63.00   0.50    0.05    --   46.90  77.00  30.00   78
 59  \w     83.00 120.00   0.50    0.05    --   46.90  77.00  30.00   74
 60  \w     37.00  63.00   0.50    0.05    --   46.90  37.00 -60.00   52
 61  \w     70.00 117.00   0.50    0.05    --   46.90  37.00-150.00   94
 62  \w     36.00  65.00   0.50    0.05    --   46.90  37.00-150.00   58
 63  \w      1.00  30.00   0.50    0.05    --   30.00  97.00-124.69   58
 64  \w     14.00  42.00   0.50    0.05    --   42.00  88.00 -52.20   56
 65  \w    -24.00  44.00   0.50    0.05    --   46.90 -45.00  23.00  136
 66  \w    -47.00  23.00   0.50    0.05    --  -46.90  45.00 173.00  140
 67  \w    -58.00 -33.00   0.50    0.15    -- -102.00 125.00  60.00   50
 68  \w   -117.00 -74.00   0.50    0.15    -- -102.00 125.00  60.00   86
 69  \w    -70.00 -40.00   0.50    0.05    --  -46.90 -19.00   0.00   60
 70  \w    -51.00 -24.00   0.50    0.05    --  -46.90 -77.00 150.00   54
 71  \w    -52.00 -26.00   0.50    0.05    --  -46.90 -77.00  90.00   52
 72  \w    -58.00 -32.00   0.50    0.05    --  -46.90 -57.00  30.00   52
 73  \w   -107.00 -75.00   0.50    0.05    --  -46.90 -45.00  23.00   64
 74  \w    -49.00 -24.00   0.50    0.05    --  -46.90 -77.00-150.00   50
 75  \w    -83.00 -31.00   0.50    0.05    --  -46.90 -59.00-167.56  104
 76  \w    -76.00 -45.00   0.50    0.05    --  -70.00 -81.00-146.54   62
 77  \w    -80.00 -54.00   0.50    0.15    --  -78.00 -83.00-176.66   52
 78  \w    -92.00 -66.00   0.50    0.15    --  -82.00 -83.00 -61.36   52
 79  \w    -81.00 -56.00   0.50    0.15    --  -82.00 -83.00  23.96   50
 80  \w   -110.00 -81.00   0.50    0.15    -- -102.00 -94.00  60.00   58
 81  \w    -83.00 -58.00   0.50    0.15    --  -82.00 -83.00 170.33   50
 82  \w   -101.00 -76.00   0.50    0.15    -- -102.00 -83.00 155.46   50
 83  \w   -157.00-131.00   0.50    0.15    -- -102.00 -94.00  60.00   52
 84  \w   -114.00 -80.00   0.50    0.15    -- -102.00 -79.00  97.32   68
 85  \w   -105.00 -79.00   0.50    0.15    -- -102.00 -78.00 124.40   52
 86  \w   -175.00-119.00   0.50    0.15    -- -102.00 -79.00  97.32  112
 87  \w   -170.00-139.00   0.50    0.15    -- -102.00 -78.00 124.40   62
 88  \w   -121.00 -81.00   0.50    0.15    -- -102.00 -78.00  86.91   80
 89  \w   -124.00 -79.00   0.50    0.15    -- -102.00 -78.00 -32.97   90
 90  \w   -127.00-101.00   0.50    0.05    --  -66.00 -78.00 -90.66   52
 91  \w   -108.00 -82.00   0.50    0.15    -- -102.00 -77.00-150.00   52
 92  \w    -78.00 -52.00   0.50    0.05    --  -74.00 -77.00-115.82   52
 93  \w    -70.00 -44.00   0.50    0.05    --  -66.00 -78.00 -90.66   52
 94  \w    -74.00 -48.00   0.50    0.05    --  -70.00 -77.00 -49.25   52
 95  \w   -104.00 -79.00   0.50    0.15    -- -102.00 -77.00   0.00   50
 96  \w   -119.00 -83.00   0.50    0.15    -- -102.00 -76.00  72.03   72
 97  \w   -167.00-139.00   0.50    0.15    -- -102.00 -77.00   0.00   56
 98  \w   -174.00 -79.00   0.50    0.15    -- -102.00 -77.00-120.00  190
 99  \w   -109.00 -83.00   0.50    0.15    -- -102.00 -77.00-128.84   52
100  \w    -80.00 -54.00   0.50    0.05    --  -74.00 -75.00  13.51   52
101  \w    -98.00 -68.00   0.50    0.15    --  -90.00 -74.00  26.06   60
102  \w   -121.00 -84.00   0.50    0.15    -- -102.00 -74.00  18.62   74
103  \w   -152.00-126.00   0.50    0.15    -- -102.00 -74.00  18.62   52
104  \w   -140.00 -84.00   0.50    0.15    -- -102.00 -74.00 154.51  112
105  \w    -98.00 -71.00   0.50    0.15    --  -90.00 -75.00 103.48   54
106  \w    -61.00 -35.00   0.50    0.05    --  -54.00 -76.00 127.89   52
107  \w    -71.00 -44.00   0.50    0.05    --  -66.00 -74.00 117.11   54
108  \w    -96.00 -66.00   0.50    0.15    --  -86.00 -74.00  84.42   60
109  \w    -86.00 -61.00   0.50    0.15    --  -82.00 -72.00  32.70   50
110  \w    -89.00 -63.00   0.50    0.15    --  -82.00 -72.00 -16.07   52
111  \w    -98.00 -72.00   0.50    0.15    --  -90.00 -72.00 -73.09   52
112  \w   -101.00 -70.00   0.50    0.15    --  -90.00 -73.00-156.79   62
113  \w   -116.00 -91.00   0.50    0.15    -- -102.00 -73.00-173.23   50
114  \w   -175.00-134.00   0.50    0.15    -- -102.00 -73.00-173.23   82
115  \w   -150.00-125.00   0.50    0.15    --  -90.00 -72.00 -73.09   50
116  \w   -104.00 -78.00   0.50    0.15    --  -98.00 -70.00 -99.62   52
117  \w    -83.00 -50.00   0.50    0.05    --  -70.00 -69.00 -32.58   66
118  \w    -94.00 -68.00   0.50    0.15    --  -86.00 -71.00 -55.19   52
119  \w   -115.00 -78.00   0.50    0.15    --  -98.00 -69.00-110.40   74
120  \w   -106.00 -80.00   0.50    0.15    --  -98.00 -68.00-120.60   52
121  \w   -131.00-105.00   0.50    0.05    --  -70.00 -69.00 -32.58   52
122  \w    -82.00 -56.00   0.50    0.05    --  -74.00 -68.00  27.50   52
123  \w    -81.00 -56.00   0.50    0.05    --  -74.00 -66.00 -81.32   50
124  \w    -77.00 -51.00   0.50    0.05    --  -70.00 -68.00  56.32   52
125  \w    -73.00 -47.00   0.50    0.05    --  -66.00 -70.00  91.68   52
126  \w    -94.00 -69.00   0.50    0.15    --  -86.00 -63.00 124.53   50
127  \w   -105.00 -79.00   0.50    0.15    --  -98.00 -67.00 150.85   52
128  \w   -129.00 -82.00   0.50    0.15    -- -102.00 -71.00 122.01   94
129  \w    -83.00 -57.00   0.50    0.05    --  -74.00 -63.00  86.00   52
130  \w    -96.00 -70.00   0.50    0.15    --  -86.00 -63.00  52.97   52
131  \w   -111.00 -85.00   0.50    0.15    -- -102.00 -61.00 -30.00   52
132  \w    -97.00 -72.00   0.50    0.15    --  -90.00 -64.00 -44.36   50
133  \w   -112.00 -86.00   0.50    0.15    -- -102.00 -61.00 -90.00   52
134  \w   -107.00 -75.00   0.50    0.15    --  -90.00 -62.00-153.18   64
135  \w   -175.00-126.00   0.50    0.15    -- -102.00 -61.00 -90.00   98
136  \w   -175.00-130.00   0.50    0.15    -- -102.00 -15.00 -90.00   90
137  \w   -118.00 -93.00   0.50    0.15    -- -102.00 -15.00 -90.00   50
138  \w   -157.00 -91.00   0.50    0.15    -- -102.00 -45.00  23.00  132
139  \w   -125.00 -99.00   0.50    0.15    -- -102.00 -51.00  80.81   52
;
_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      0.1820312000
_diffrn_orient_matrix_UB_12      -0.0672164000
_diffrn_orient_matrix_UB_13      -0.0131002000
_diffrn_orient_matrix_UB_21      -0.0320861000
_diffrn_orient_matrix_UB_22      -0.1330505000
_diffrn_orient_matrix_UB_23      0.0885093000
_diffrn_orient_matrix_UB_31      0.0113690000
_diffrn_orient_matrix_UB_32      -0.0949431000
_diffrn_orient_matrix_UB_33      -0.1276135000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24985
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         4.473
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 2428 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5390
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0609P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.924
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                5264
_reflns_number_total             5390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03817k2.cif
_cod_data_source_block           exp_23470_auto
_cod_depositor_comments
'Adding full bibliography for 1575566--1575568.cif.'
_cod_database_code               1575568
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.886
_shelx_estimated_absorpt_t_min   0.866
_diffrn_oxdiff_digest_frames
;
01a6163f4fb691e5811be065c0caf8d3250007027e7
;
_diffrn_oxdiff_digest_hkl
;
016f4dab49944f9f5e5a5753b07bb07d3a6697
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28),
  C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
;
_shelx_res_checksum              95164
_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 2.539
_oxdiff_exptl_absorpt_empirical_full_min 0.787