A novel lactam-based AIE building block for high-performance deep-blue electroluminescent materials
Liu, Luyao; Lou, Jingli; Wan, Jiaxing; Li, Yin; Xiong, Hao; Huang, Yu; Yang, Dezhi; Zhang, Han; Tang, Ben Zhong; Wang, Zhiming; Chemical Science  (2026) –; doi:10.1039/D6SC00940A

data_1577065
_publ_section_title
;
 A novel lactam-based AIE building block for high-performance deep-blue
 electroluminescent materials.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              9921
_journal_page_last               9929
_journal_paper_doi               10.1039/d6sc00940a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C45 H30 N2 O'
_chemical_formula_sum            'C45 H30 N2 O'
_chemical_formula_weight         614.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2025-07-03
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2026-01-28 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                63.146(6)
_cell_angle_beta                 80.571(5)
_cell_angle_gamma                83.606(6)
_cell_formula_units_Z            4
_cell_length_a                   9.8050(6)
_cell_length_b                   18.3387(11)
_cell_length_c                   20.2686(11)
_cell_measurement_reflns_used    7813
_cell_measurement_temperature    102(3)
_cell_measurement_theta_max      65.0460
_cell_measurement_theta_min      4.3610
_cell_volume                     3204.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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     59.00  91.00   0.50    0.50    --   62.24  15.00  90.00   64
  2  \w     56.00  88.00   0.50    0.50    --   62.24  15.00   0.00   64
  3  \w     57.00  85.00   0.50    0.50    --   62.24  15.00 -60.00   56
  4  \w     61.00 100.00   0.50    0.50    --   62.24  15.00-180.00   78
  5  \w     57.00 102.00   0.50    0.50    --   62.24  15.00-150.00   90
  6  \w     63.00 102.00   0.50    0.50    --   62.24  15.00-120.00   78
  7  \w     55.00  85.00   0.50    0.50    --   62.24  15.00  60.00   60
  8  \w     57.00  87.00   0.50    0.50    --   62.24  15.00 120.00   60
  9  \w     55.00  96.00   0.50    0.50    --   62.24  15.00 150.00   82
 10  \w     77.00 103.00   0.50    0.50    --   71.26  15.00 150.00   52
 11  \w     77.00 103.00   0.50    0.50    --   71.26  15.00  60.00   52
 12  \w     76.00 108.00   0.50    0.50    --   74.33  15.00 -30.00   64
 13  \w     80.00 111.00   0.50    0.50    --   71.26  15.00 -60.00   62
 14  \w     82.00 111.00   0.50    0.50    --   71.26  15.00-150.00   58
 15  \w     71.00 115.00   0.50    0.50    --   74.33  15.00-180.00   88
 16  \w     80.00 105.00   0.50    0.50    --   74.33  15.00 -90.00   50
 17  \w     74.00 100.00   0.50    0.50    --   74.33  15.00 -60.00   52
 18  \w     87.00 114.00   0.50    0.50    --   74.33  15.00-120.00   54
 19  \w     73.00  98.00   0.50    0.50    --   74.33  15.00   0.00   50
 20  \w     67.00 115.00   0.50    0.50    --   74.33  15.00  30.00   96
 21  \w     73.00  98.00   0.50    0.50    --   74.33  15.00  90.00   50
 22  \w     67.00 104.00   0.50    0.50    --   74.33  15.00 120.00   74
 23  \w     41.00  90.00   0.50    0.50    --   74.33-125.00  90.00   98
 24  \w     37.00  77.00   0.50    0.50    --   62.24-125.00 120.00   80
 25  \w     44.00  77.00   0.50    0.50    --   62.24-125.00  90.00   66
 26  \w     40.00  78.00   0.50    0.50    --   62.24-125.00 150.00   76
 27  \w     25.00  78.00   0.50    0.50    --   62.24-125.00  60.00  106
 28  \w     25.00  78.00   0.50    0.50    --   62.24-125.00 -30.00  106
 29  \w     30.00  78.00   0.50    0.50    --   62.24-125.00 -90.00   96
 30  \w     32.00  78.00   0.50    0.50    --   62.24-125.00-150.00   92
 31  \w     52.00  78.00   0.50    0.50    --   62.24-125.00-180.00   52
 32  \w     47.00  78.00   0.50    0.50    --   62.24-125.00-120.00   62
 33  \w     26.00  62.00   0.50    0.50    --   62.24-125.00 -60.00   72
 34  \w     61.00  87.00   0.50    0.50    --   71.26-125.00 -90.00   52
 35  \w     61.00  87.00   0.50    0.50    --   71.26-125.00-180.00   52
 36  \w     54.00  86.00   0.50    0.50    --   71.26-125.00 -60.00   64
 37  \w     31.00  76.00   0.50    0.50    --   62.24-125.00   0.00   90
 38  \w     26.00  59.00   0.50    0.50    --   62.24-125.00  30.00   66
 39  \w     50.00  84.00   0.50    0.50    --   71.26-125.00   0.00   68
 40  \w     65.00  90.00   0.50    0.50    --   74.33-125.00 -60.00   50
 41  \w     58.00  87.00   0.50    0.50    --   71.26-125.00  60.00   58
 42  \w     60.00  86.00   0.50    0.50    --   71.26-125.00  90.00   52
 43  \w     50.00  87.00   0.50    0.50    --   71.26-125.00 150.00   74
 44  \w     44.00  90.00   0.50    0.50    --   74.33-125.00 120.00   92
 45  \w     50.00  90.00   0.50    0.50    --   74.33-125.00  60.00   80
 46  \w     64.00  89.00   0.50    0.50    --   74.33-125.00 150.00   50
 47  \w     39.00  90.00   0.50    0.50    --   74.33-125.00  30.00  102
 48  \w     39.00  90.00   0.50    0.50    --   74.33-125.00 -30.00  102
 49  \w     43.00  90.00   0.50    0.50    --   74.33-125.00 -90.00   94
 50  \w     41.00  90.00   0.50    0.50    --   74.33-125.00-120.00   98
 51  \w     43.00  90.00   0.50    0.50    --   74.33-125.00-150.00   94
 52  \w     39.00  90.00   0.50    0.50    --   74.33-125.00-180.00  102
 53  \w     65.00  90.00   0.50    0.50    --   74.33-125.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1060228000
_diffrn_orient_matrix_UB_12      0.0529437000
_diffrn_orient_matrix_UB_13      -0.0529179000
_diffrn_orient_matrix_UB_21      -0.0942838000
_diffrn_orient_matrix_UB_22      0.0070982000
_diffrn_orient_matrix_UB_23      0.0657386000
_diffrn_orient_matrix_UB_31      0.0726935000
_diffrn_orient_matrix_UB_32      0.0776515000
_diffrn_orient_matrix_UB_33      -0.0160394000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44643
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         4.392
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         10911
_refine_ls_number_restraints     840
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.2111
_refine_ls_R_factor_gt           0.1796
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+25.2169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3447
_refine_ls_wR_factor_ref         0.3608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8745
_reflns_number_total             10911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00940a2.cif
_cod_data_source_block           padp-pcz
_cod_depositor_comments
'Adding full bibliography for 1577064--1577066.cif.'
_cod_database_code               1577065
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.0008 and sigma for
terminal atoms of 0.0016
Uanis(C74) \\sim Ueq: with sigma of 0.0008 and sigma for terminal atoms of
0.0016
3. Rigid body (RIGU) restrains
 C73, O2, C70, N3, C69, C77, C71, C66, C68, C78, C01M, C72, C76, C65, C67, C79,
  C83, C84, C75, C64, C80, C82, C85, C89, C74, C61, C81, C86, C88, C63, C60,
 C87, C62, C59, C58, N4, C46, C57, C51, C47, C52, C56, C50, C48, C53, C55, C49,
 C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
 C6, O1, C25, N2, C24, C32, C26, C21, C23, C33, C45, C27, C31, C20, C22, C34,
 C38, C44, C28, C30, C19, C35, C37, C39, C43, C29, C16, C36, C40, C42, C18, C15,
  C41, C17, C14, C13, N1, C12, C11, C7, C4, C5, C10, C8, C3, C1, C9, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
4.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C47(H47), C59(H59), C65(H65), C11(H11), C27(H27), C3(H3), C63(H63),
 C34(H34), C79(H79), C5(H5), C68(H68), C60(H60), C72(H72), C20(H20), C14(H14),
 C38(H38), C53(H53), C80(H80), C86(H86), C81(H81), C40(H40), C23(H23), C48(H48),
  C54(H54), C87(H87), C15(H15), C82(H82), C83(H83), C22(H22), C73(H73), C9(H9),
 C29(H29), C74(H74), C28(H28), C85(H85), C30(H30), C41(H41), C89(H89), C39(H39),
  C31(H31), C62(H62), C56(H56), C8(H8), C2(H2), C43(H43), C75(H75), C50(H50),
 C67(H67), C88(H88), C42(H42), C10(H10), C49(H49), C76(H76), C37(H37), C1(H1),
 C55(H55), C35(H35), C17(H17), C36(H36)
;
_shelx_res_checksum              52157
_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 2.726
_oxdiff_exptl_absorpt_empirical_full_min 0.586