Single-component TADF gels: study of the positional isomer effect on gelation and morphological effect on conductivity.
Nanda, Gyana Prakash; Chand, Savita; Rajamanickam, Suresh; Rajamalli, Pachaiyappan; Chemical communications (Cambridge, England) 60 (2024) 9234–9237; doi:10.1039/d4cc02096k

data_7133422
_publ_section_title
;
 Single-component TADF gels: study of the positional isomer effect on
 gelation and morphological effect on conductivity.
;
_journal_issue                   69
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9234
_journal_page_last               9237
_journal_paper_doi               10.1039/d4cc02096k
_journal_volume                  60
_journal_year                    2024
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-01-31 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex II Ultra'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
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_diffrn_reflns_theta_min         1.637
_exptl_absorpt_coefficient_mu    0.070
_exptl_crystal_colour            green
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_exptl_crystal_description       block
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DFM'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1014P)^2^+1.9169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
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_reflns_number_gt                9440
_reflns_number_total             11327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02096k2.cif
_cod_data_source_block           4BPyMDTC_reduced1_a
_cod_depositor_comments          'Adding full bibliography for 7133422.cif.'
_cod_original_cell_volume        2466.1(6)
_cod_original_formula_sum        'C58 H62 N4 O2.50'
_cod_database_code               7133422
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              22033
_shelx_hkl_checksum              76073