Steric hindrance modulated efficient thermally activated delayed fluorescence with non-linear optical, ferroelectric and piezoelectric properties
Dutta, Madhusudan; Chatterjee, Abhijit; Deka, Nilotpal; Tanwar, Riteeka; Mishra, Vishnu; Saha, Arindam; Mandal, Pankaj; Boomishankar, Ramamoorthy; Hazra, Partha; Chemical Science 16 (2025) 11989–11998; doi:10.1039/D5SC02107C

data_1574733
_publ_section_title
;
 Steric hindrance modulated efficient thermally activated delayed
 fluorescence with non-linear optical, ferroelectric and piezoelectric
 properties
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              11989
_journal_page_last               11998
_journal_paper_doi               10.1039/D5SC02107C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C56 H54 N4'
_chemical_formula_sum            'C56 H54 N4'
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_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-01-28 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.138(2)
_cell_angle_gamma                90
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_cell_length_c                   35.160(2)
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_cell_measurement_theta_min      2.32
_cell_volume                     5739.6(6)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_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  0.1738
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.932
_exptl_absorpt_coefficient_mu    0.053
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.906
_exptl_crystal_description       Crystalline
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_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0856
_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^)+(0.0984P)^2^+5.4786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
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_reflns_number_gt                7384
_reflns_number_total             13157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02107c2.cif
_cod_data_source_block           c2_a_sq_sq
_cod_depositor_comments
'Adding full bibliography for 1574732--1574734.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574733
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              1977
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