Crystallography Open Database

Information card for entry 1568425

Preview

Coordinates	1568425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 O4 P Pd S
Calculated formula	C30 H29 O4 P Pd S
SMILES	[Pd]1([S](C(C(=O)O1)(C)C)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)C
Title of publication	Mechanistic studies of the palladium-catalyzed S,O-ligand promoted C–H olefination of aromatic compounds
Authors of publication	Naksomboon, Kananat; Gómez-Bengoa, Enrique; Mehara, Jaya; Roithová, Jana; Otten, Edwin; Fernández-Ibáñez, M. Ángeles
Journal of publication	Chemical Science
Year of publication	2023
Journal volume	14
Journal issue	11
Pages of publication	2943 - 2953
a	10.1765 ± 0.0004 Å
b	28.3513 ± 0.0011 Å
c	9.7423 ± 0.0004 Å
α	90°
β	106.951 ± 0.001°
γ	90°
Cell volume	2688.7 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.149
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282621 (current)	2023-04-13	cod/ (saulius@tasmanijos-velnias) Fixing incorrectly parsed author names: codslave 'select file from data where authors like "%\|%"' -NB \| codid2file \| xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; if ! [ -f $MRK ]; then ( set -x; crossref-get-biblio --doi $DOI > $MRK ) fi; head -v $MRK' codslave 'select file from data where authors like "%\|%"' -NB \| codid2file \| xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; set -x; cif_filter --use-all-datablocks --biblio $MRK --fold-title --add-cif-header {} {} \| sponge {}' Commands and program versions: saulius@tasmanijos-velnias restore-biblio/ $ type codslave codslave is aliased to `mysql -u cod_reader -h sql.crystallography.net cod -e' saulius@tasmanijos-velnias restore-biblio/ $ type codid2file codid2file is /home/saulius/scripts/codid2file saulius@tasmanijos-velnias restore-biblio/ $ type cif_filter cif_filter is hashed (/usr/bin/cif_filter) saulius@tasmanijos-velnias restore-biblio/ $ cif_filter --version cod-tools version 2.10	1568425.cif
282292	2023-04-04	cif/ Updating files of 1568424, 1568425, 1568426, 1568427 Original log message: Adding full bibliography for 1568424--1568427.cif.	1568425.cif
280958	2023-02-20	cif/ Adding structures of 1568424, 1568425, 1568426, 1568427 via cif-deposit CGI script.	1568425.cif