Multifunctional luminogens with synergy of aggregation-induced delayed fluorescence, two-photon absorption and photocurrent generation.
Chatterjee, Abhijit; Narayanan, Sundaravalli; Thorat, Sachin; Malik, Ajay J.; Ambhore, Madan D.; Narayanan, Aswini; Sihag, Anil Kumar; Santhosh Babu, Sukumaran; Lahiri, Mayurika; Hazra, Partha; Chemical communications (Cambridge, England) 61 (2025) 1447–1450; doi:10.1039/d4cc05113k

data_7134061
_publ_section_title
;
 Multifunctional luminogens with synergy of aggregation-induced delayed
 fluorescence, two-photon absorption and photocurrent generation.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1447
_journal_page_last               1450
_journal_paper_doi               10.1039/d4cc05113k
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C37 H27 N2 O4'
_chemical_formula_sum            'C37 H27 N2 O4'
_chemical_formula_weight         563.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-12-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-10 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.027(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.833(7)
_cell_length_b                   10.282(4)
_cell_length_c                   18.493(7)
_cell_measurement_reflns_used    3924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.46
_cell_measurement_theta_min      2.29
_cell_volume                     2933(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24031
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        21.498
_diffrn_reflns_theta_max         21.498
_diffrn_reflns_theta_min         2.261
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       cube
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0699
_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^)+(0.0555P)^2^+7.8463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.2053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1661
_reflns_number_total             3382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05113k2.cif
_cod_data_source_block           TP
_cod_depositor_comments
'Adding full bibliography for 7134059--7134061.cif.'
_cod_database_code               7134061
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C24B \\sim C24A \\sim
C23B \\sim C22A \\sim C23A \\sim C22B \\sim C26B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C24A) = Uanis(C24B)
Uanis(C21A) = Uanis(C21B)
Uanis(C26A) = Uanis(C26B)
Uanis(C25A) = Uanis(C25B)
2. Others
 Sof(C24B)=Sof(C23B)=Sof(H23B)=Sof(C22B)=Sof(H22B)=Sof(C21B)=Sof(C26B)=
 Sof(H26B)=Sof(C25B)=Sof(H25B)=1-FVAR(1)
 Sof(C24A)=Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(C26A)=
 Sof(H26A)=Sof(C25A)=Sof(H25A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B)
3.b Me refined with riding coordinates:
 C37(H37A,H37B,H37C)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C23A(H23A), C22A(H22A),
 C26A(H26A), C25A(H25A), C23B(H23B), C22B(H22B), C26B(H26B), C25B(H25B),
 C29(H29), C30(H30), C31(H31), C32(H32)
3.d Fitted hexagon refined as free rotating group:
 C24A(C23A,C22A,C21A,C26A,C25A), C24B(C23B,C22B,C21B,C26B,C25B)
;
_shelx_res_checksum              3642
_shelx_hkl_checksum              29096
_olex2_submission_special_instructions 'No special instructions were received'