Crystallography Open Database

Information card for entry 7109218

Preview

Coordinates	7109218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N2 O S5
Calculated formula	C13 H10 N2 O S5
SMILES	S1SSSSc2c1c1n(c3ccccc3nc1)c2OCC
Title of publication	The unexpected and facile molybdenum mediated formation of tri- and tetracyclic pentathiepins from pyrazine-alkynes and sulfur
Authors of publication	Muhammad Zubair; Ashta Chandra Ghosh; Carola Schulzke
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	4343
a	8.1317 ± 0.0016 Å
b	20.856 ± 0.004 Å
c	8.7162 ± 0.0017 Å
α	90°
β	101.63 ± 0.03°
γ	90°
Cell volume	1447.9 ± 0.5 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1775
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
180196 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/92.	7109218.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.	7109218.cif
82129	2013-04-25	cif/ Adding structures of 7109218 via cif-deposit CGI script.	7109218.cif