Crystallography Open Database

Information card for entry 7109194

Preview

Coordinates	7109194.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	Bis(2-(ethoxycarbonyl)-3-(diphenylsulfanylidene)-3H-indole)-palladium- dicarbonyl tri-dichloromethane solute
Formula	C49 H44 Cl8 N2 O4 Pd S2
Calculated formula	C49 H44 Cl8 N2 O4 Pd S2
Title of publication	Facile carbon-sulfur bond cleavage in diarylsulfonium ylides: a catalytic sulfur-to-silicon group transfer
Authors of publication	Xueliang Huang; Richard Goddard; Nuno Maulide
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	4292
a	28.301 ± 0.002 Å
b	20.495 ± 0.002 Å
c	18.0924 ± 0.0013 Å
α	90°
β	105.211 ± 0.007°
γ	90°
Cell volume	10126.5 ± 1.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1162
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.212
Weighted residual factors for all reflections included in the refinement	0.23
Goodness-of-fit parameter for all reflections included in the refinement	1.53
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7109194.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7109194.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7109194.cif
82122	2013-04-24	cif/ Adding structures of 7109194 via cif-deposit CGI script.	7109194.cif