Anthracene-incorporated cyanostilbene based donor–acceptor systems: intramolecular charge transfer and aggregation induced emission
Femina, Cherumannil; Shanthil, M.; Sajith, Pookkottu K.; Thomas, Reji; New Journal of Chemistry 47 (2023) 13810–13819; doi:10.1039/D3NJ00478C

data_7062542
_publ_section_title
;
 Anthracene-incorporated cyanostilbene based donor--acceptor systems:
 intramolecular charge transfer and aggregation induced emission
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13810
_journal_page_last               13819
_journal_paper_doi               10.1039/D3NJ00478C
_journal_volume                  47
_journal_year                    2023
_chemical_compound_source        NA
_chemical_formula_moiety         'C56 H52 N2 O2'
_chemical_formula_sum            'C56 H52 N2 O2'
_chemical_formula_weight         784.99
_chemical_name_systematic
(2Z,2'Z)-3,3'-(anthracene-9,10-diylbis(4,1-phenylene))bis(2-(4-(hexyloxy)phenyl)acrylonitrile)
_space_group_crystal_system      triclinic
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_audit_update_record
;
2022-09-20 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;
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_cell_measurement_temperature    296(2)
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_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
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_diffrn_measured_fraction_theta_max 0.998
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'Bruker D8 VENTURE diffractometer with PHOTON II detector'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_crystal_description       plate
_exptl_crystal_F_000             418
_exptl_crystal_preparation       Luminescent
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'Re-crystallisation from solvent: Ethylacetate'
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.038(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4190
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0988P)^2^+0.3126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3484
_reflns_number_total             4190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00478c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7062542.cif.'
_cod_database_code               7062542
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              20037
_shelx_hkl_checksum              45753