Crystallography Open Database

Information card for entry 1568007

Preview

Coordinates	1568007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H31 Au B Cl3 F4 N P
Calculated formula	C39 H31 Au B Cl3 F4 N P
SMILES	[Au](Cl)[P](c1ccc2c3c(ccc(c4c5ccccc5[n+](c5ccccc45)C)c13)CC2)(c1ccccc1)c1ccccc1.ClCCl.[B](F)(F)(F)[F-]
Title of publication	Placing gold on a π±surface: ligand design and impact on reactivity
Authors of publication	Liu, Wei-Chun; Gabbaï, François P.
Journal of publication	Chemical Science
Year of publication	2023
Journal volume	14
Journal issue	2
Pages of publication	277 - 283
a	10.796 ± 0.002 Å
b	12.644 ± 0.003 Å
c	12.984 ± 0.003 Å
α	86.86 ± 0.03°
β	86.71 ± 0.03°
γ	79.67 ± 0.03°
Cell volume	1739 ± 0.7 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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	1568007.cif
281368	2023-03-04	cif/ Updating files of 1568005, 1568006, 1568007, 1568008, 1568009, 1568010, 1568011 Original log message: Adding full bibliography for 1568005--1568011.cif.	1568007.cif
279478	2022-11-23	cif/ Adding structures of 1568005, 1568006, 1568007, 1568008, 1568009, 1568010, 1568011 via cif-deposit CGI script.	1568007.cif