A computational analysis of substituent effects in pnictogen-, chalcogen-, and halogen-bond donors.
Arndt, Thiemo; Partzsch, Monique; Rüffer, Tobias; Breugst, Martin; Organic & biomolecular chemistry 23 (2025) 10574–10585; doi:10.1039/d5ob01575h

data_7160824
_publ_section_title
;
 A computational analysis of substituent effects in pnictogen-,
 chalcogen-, and halogen-bond donors.
;
_journal_issue                   46
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              10574
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_journal_paper_doi               10.1039/d5ob01575h
_journal_volume                  23
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_chemical_formula_moiety         'C15 H15 N2 Se, C F3 O3 S'
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2025-09-30 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
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;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
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'w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+1.7825P] where P=(Fo^2^+2Fc^2^)/3'
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7160824--7160825.cif.
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