Transition metal-free vs. metal-catalyzed cyclotrimerization of didehydro[8]annulenes (COTynes): a complex pathway to non-planar PAHs – Dewar benzenes vs. benzotri[8]annulenes
Bello-García, Jesús; Varela, Jesús A.; Saá, Carlos; Chemical Science 16 (2025) 10874–10880; doi:10.1039/D5SC03035H

data_1574593
_publ_section_title
;
 Transition metal-free vs. metal-catalyzed cyclotrimerization of
 didehydro[8]annulenes (COTynes): a complex pathway to non-planar PAHs --
 Dewar benzenes vs. benzotri[8]annulenes
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              10874
_journal_page_last               10880
_journal_paper_doi               10.1039/D5SC03035H
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C24 H18'
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;
2025-02-28 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.231
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_exptl_crystal_description       prism
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.2596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1574592--1574593.cif.'
_cod_original_cell_volume        826.50(8)
_cod_database_code               1574593
_shelx_estimated_absorpt_t_min   0.925
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