D–π–A-type tetraphenylethylene-based AIEgen: multi-stimuli-responsive behavior and multilevel anti-counterfeiting applications
Wang, Dan; Han, Rong-Rong; Li, Shu-Mu; Shao, Tian-Fen; Yang, Xiufang; Ma, Yangmin; New Journal of Chemistry 50 (2026) 5231–5239; doi:10.1039/D6NJ00063K

data_7064291
_publ_section_title
;
 D--\p--A-type tetraphenylethylene-based AIEgen: multi-stimuli-responsive
 behavior and multilevel anti-counterfeiting applications
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5231
_journal_page_last               5239
_journal_paper_doi               10.1039/D6NJ00063K
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C42 H30 N2 O'
_chemical_formula_sum            'C42 H30 N2 O'
_chemical_formula_weight         578.68
_chemical_name_systematic        HL
_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     iterative
_audit_creation_date             2026-02-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-07 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                107.902(2)
_cell_angle_beta                 92.782(2)
_cell_angle_gamma                98.599(2)
_cell_formula_units_Z            4
_cell_length_a                   9.2786(5)
_cell_length_b                   16.7335(10)
_cell_length_c                   21.5989(12)
_cell_measurement_reflns_used    6078
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.53
_cell_volume                     3139.3(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       Bruker
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20598
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        22.999
_diffrn_reflns_theta_max         22.999
_diffrn_reflns_theta_min         2.505
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0818 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.8396.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         8513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0620
_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^)+(0.0786P)^2^+0.2234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4904
_reflns_number_total             8513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00063k2.cif
_cod_data_source_block           hl
_cod_depositor_comments          'Adding full bibliography for 7064291.cif.'
_cod_database_code               7064291
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C19(H19), C18(H18), C22(H22), C16(H16), C25(H25), C7(H7), C74(H74),
 C76(H76), C49(H49), C53(H53), C60(H60), C3(H3), C61(H61), C67(H67), C2(H2),
 C75(H75), C6(H6), C14(H14), C15(H15), C56(H56), C63(H63), C48(H48), C36(H36),
 C45(H45), C42(H42), C64(H64), C26(H26), C44(H44), C58(H58), C78(H78), C38(H38),
  C55(H55), C54(H54), C13(H13), C77(H77), C80(H80), C57(H57), C71(H71),
 C35(H35), C34(H34), C11(H11), C32(H32), C68(H68), C41(H41), C29(H29), C27(H27),
  C12(H12), C84(H84), C39(H39), C69(H69), C70(H70), C81(H81), C28(H28),
 C40(H40), C33(H33), C82(H82), C83(H83)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2a)
;
_shelx_res_checksum              38488
_olex2_submission_special_instructions 'No special instructions were received'