Strong red-emission tetraphenylethene-based AIE-active π-conjugated push-pull chromophores
Ou, Yi-Ting; Tseng, Tzu-Yun; Ke, Yuanzhen; Chen, Chih-Hsien; New Journal of Chemistry  (2025) –; doi:10.1039/D5NJ02814K

data_7064022
_publ_section_title
;
 Strong red-emission tetraphenylethene-based AIE-active \p-conjugated
 push-pull chromophores
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ02814K
_journal_year                    2025
_chemical_formula_sum            'C44 H36 N4'
_chemical_formula_weight         620.77
_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'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-06-27 deposited with the CCDC.	2025-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.436(9)
_cell_angle_gamma                90
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_cell_length_a                   12.715(3)
_cell_length_b                   9.2257(15)
_cell_length_c                   31.290(5)
_cell_measurement_temperature    281(2)
_cell_volume                     3654.0(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      281(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4142
_diffrn_reflns_av_unetI/netI     0.2753
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            36314
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.525
_diffrn_reflns_theta_min         2.954
_exptl_absorpt_coefficient_mu    0.066
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.495
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.507
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         7493
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_refine_ls_R_factor_all          0.4484
_refine_ls_R_factor_gt           0.2685
_refine_ls_shift/su_max          3.668
_refine_ls_shift/su_mean         0.198
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3379
_refine_ls_wR_factor_ref         0.4000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2533
_reflns_number_total             7493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02814k2.cif
_cod_data_source_block           ox180901
_cod_original_cell_volume        3654.1(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7064022
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              22462