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_1577064
_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         '0.5(C H2 Cl2), C27 H19 N O'
_chemical_formula_sum            'C27.5 H20 Cl N O'
_chemical_formula_weight         415.89
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2025-07-15
_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                90
_cell_angle_beta                 101.440(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1296(2)
_cell_length_b                   19.0519(3)
_cell_length_c                   22.3359(5)
_cell_measurement_reflns_used    17134
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.1120
_cell_measurement_theta_min      4.0020
_cell_volume                     4224.93(15)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 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      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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     69.00  99.00   0.50    0.31    --   62.00  15.00-120.00   60
  2  \w     54.00  80.00   0.50    0.31    --   62.00  15.00 -30.00   52
  3  \w     58.00  86.00   0.50    0.31    --   62.00  15.00  60.00   56
  4  \w     56.00  85.00   0.50    0.31    --   62.00  15.00 120.00   58
  5  \w     54.00 102.00   0.50    0.31    --   62.00  15.00 150.00   96
  6  \w     54.00  98.00   0.50    0.31    --   62.00  15.00  90.00   88
  7  \w     68.00  93.00   0.50    0.31    --   62.00  15.00  30.00   50
  8  \w     70.00  97.00   0.50    0.31    --   71.32  15.00 150.00   54
  9  \w     54.00  94.00   0.50    0.31    --   62.00  15.00   0.00   80
 10  \w     65.00 111.00   0.50    0.31    --   71.32  15.00  30.00   92
 11  \w     73.00 111.00   0.50    0.31    --   71.32  15.00  90.00   76
 12  \w     69.00  98.00   0.50    0.31    --   71.32  15.00 -60.00   58
 13  \w     57.00  99.00   0.50    0.31    --   62.00  15.00 -60.00   84
 14  \w     67.00 115.00   0.50    0.31    --   74.07  15.00 -30.00   96
 15  \w     75.00 101.00   0.50    0.31    --   74.07  15.00 -90.00   52
 16  \w     55.00  98.00   0.50    0.31    --   62.00  15.00-150.00   86
 17  \w     69.00 107.00   0.50    0.31    --   71.32  15.00-180.00   76
 18  \w     73.00 113.00   0.50    0.31    --   74.07  15.00-150.00   80
 19  \w     79.00 113.00   0.50    0.31    --   74.07  15.00-120.00   68
 20  \w     77.00 102.00   0.50    0.31    --   74.07  15.00   0.00   50
 21  \w     80.00 112.00   0.50    0.31    --   74.07  15.00  60.00   64
 22  \w     77.00 102.00   0.50    0.31    --   74.07  15.00 120.00   50
 23  \w     54.00  90.00   0.50    0.31    --   74.07-125.00 -90.00   72
 24  \w     30.00  56.00   0.50    0.31    --   62.00-125.00-150.00   52
 25  \w     34.00  76.00   0.50    0.31    --   62.00-125.00-120.00   84
 26  \w     25.00  78.00   0.50    0.31    --   62.00-125.00 -90.00  106
 27  \w     26.00  75.00   0.50    0.31    --   62.00-125.00 -30.00   98
 28  \w     25.00  76.00   0.50    0.31    --   62.00-125.00   0.00  102
 29  \w     39.00  78.00   0.50    0.31    --   62.00-125.00  30.00   78
 30  \w     27.00  78.00   0.50    0.31    --   62.00-125.00  60.00  102
 31  \w     30.00  55.00   0.50    0.31    --   62.00-125.00  90.00   50
 32  \w     25.00  78.00   0.50    0.31    --   62.00-125.00 150.00  106
 33  \w     36.00  78.00   0.50    0.31    --   62.00-125.00 120.00   84
 34  \w     51.00  87.00   0.50    0.31    --   71.32-125.00 120.00   72
 35  \w     53.00  87.00   0.50    0.31    --   71.32-125.00  60.00   68
 36  \w     61.00  87.00   0.50    0.31    --   71.32-125.00  30.00   52
 37  \w     43.00  77.00   0.50    0.31    --   62.00-125.00 -60.00   68
 38  \w     61.00  87.00   0.50    0.31    --   71.32-125.00 -60.00   52
 39  \w     58.00  84.00   0.50    0.31    --   71.32-125.00 -90.00   52
 40  \w     61.00  87.00   0.50    0.31    --   71.32-125.00-150.00   52
 41  \w     61.00  87.00   0.50    0.31    --   71.32-125.00-180.00   52
 42  \w     26.00  78.00   0.50    0.31    --   62.00-125.00-180.00  104
;
_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      -0.0051344000
_diffrn_orient_matrix_UB_12      -0.0174919000
_diffrn_orient_matrix_UB_13      0.0668714000
_diffrn_orient_matrix_UB_21      0.0551737000
_diffrn_orient_matrix_UB_22      -0.0739404000
_diffrn_orient_matrix_UB_23      -0.0082955000
_diffrn_orient_matrix_UB_31      0.1448868000
_diffrn_orient_matrix_UB_32      0.0275405000
_diffrn_orient_matrix_UB_33      0.0204997000
_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  0.0504
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49801
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         4.039
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60888
_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    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.1053
_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^)+(0.0802P)^2^+22.3265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2639
_refine_ls_wR_factor_ref         0.2680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6562
_reflns_number_total             7359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00940a2.cif
_cod_data_source_block           padp_2
_cod_depositor_comments
'Adding full bibliography for 1577064--1577066.cif.'
_cod_original_cell_volume        4224.92(16)
_cod_original_formula_sum        'C27.50 H20 Cl N O'
_cod_database_code               1577064
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N S B F Cl'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
;
_shelx_res_checksum              55096
_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 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.474