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_1577066
_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      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     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                90
_cell_angle_beta                 91.6540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.91870(10)
_cell_length_b                   19.0723(2)
_cell_length_c                   29.5542(3)
_cell_measurement_reflns_used    15376
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      74.6510
_cell_measurement_theta_min      2.9960
_cell_volume                     6715.37(11)
_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      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.952
_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     35.00  78.00   0.50    0.10    --  107.57 -77.00 120.00   86
  2  \w     43.00  78.00   0.50    0.10    --  107.57 -77.00  30.00   70
  3  \w     34.00  78.00   0.50    0.10    --  107.57 -77.00 -30.00   88
  4  \w     37.00  77.00   0.50    0.10    --  107.57 -77.00 -90.00   80
  5  \w     42.00  76.00   0.50    0.10    --  107.57 -77.00-180.00   68
  6  \w     95.00 138.00   0.50    0.10    --  107.57  15.00 -90.00   86
  7  \w     94.00 175.00   0.50    0.10    --  107.57  60.00  90.00  162
  8  \w    -25.00  11.00   0.50    0.10    --   43.18 -38.00 150.00   72
  9  \w    -22.00   5.00   0.50    0.10    --   43.18 -60.00 -49.00   54
 10  \w    -32.00  -6.00   0.50    0.10    --   43.18 -38.00-180.00   52
 11  \w      0.00  65.00   0.50    0.10    --   43.18 -99.00-150.00  130
 12  \w    -15.00  31.00   0.50    0.10    --  -43.18  38.00 -30.00   92
 13  \w    -10.00  34.00   0.50    0.10    --  -43.18  38.00   0.00   88
 14  \w    -45.00  27.00   0.50    0.10    --  -43.18  60.00  90.00  144
 15  \w    -55.00 -29.00   0.50    0.10    -- -103.00  77.00  60.00   52
 16  \w    -69.00 -34.00   0.50    0.10    -- -103.00  77.00  30.00   70
 17  \w    -66.00 -39.00   0.50    0.10    -- -103.00  77.00 -30.00   54
 18  \w    -66.00 -31.00   0.50    0.10    -- -103.00  77.00-180.00   70
 19  \w   -133.00 -96.00   0.50    0.10    -- -103.00 -15.00 -30.00   74
 20  \w   -163.00-118.00   0.50    0.10    -- -103.00 -30.00  30.00   90
 21  \w   -167.00-140.00   0.50    0.10    -- -103.00 -60.00 -49.00   54
 22  \w   -114.00 -88.00   0.50    0.10    -- -103.00 -15.00  30.00   52
 23  \w   -146.00 -89.00   0.50    0.10    -- -103.00 -30.00-180.00  114
 24  \w   -132.00 -88.00   0.50    0.10    -- -103.00 -15.00-180.00   88
 25  \w    -55.00 -30.00   0.50    0.10    -- -103.00 126.00  60.00   50
 26  \w   -101.00 -72.00   0.50    0.10    -- -103.00 126.00  60.00   58
 27  \w   -133.00 -93.00   0.50    0.10    -- -103.00 -15.00 120.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0775653000
_diffrn_orient_matrix_UB_12      -0.0532847000
_diffrn_orient_matrix_UB_13      0.0227316000
_diffrn_orient_matrix_UB_21      0.0959719000
_diffrn_orient_matrix_UB_22      -0.0197744000
_diffrn_orient_matrix_UB_23      0.0336709000
_diffrn_orient_matrix_UB_31      -0.0388132000
_diffrn_orient_matrix_UB_32      0.0573621000
_diffrn_orient_matrix_UB_33      0.0326911000
_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  0.0194
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20614
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.979
_diffrn_reflns_theta_min         2.992
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54452
_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    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+3.3523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6164
_reflns_number_total             6574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00940a2.cif
_cod_data_source_block           papp
_cod_depositor_comments
'Adding full bibliography for 1577064--1577066.cif.'
_cod_database_code               1577066
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              88378
_shelx_fab_checksum              80202
_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 1.639
_oxdiff_exptl_absorpt_empirical_full_min 0.683