Crystallography Open Database

Information card for entry 7106893

Preview

Coordinates	7106893.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-mercapto-1,3-di(ethoxycarbonyl)azulene
Formula	C16 H16 O4 S
Calculated formula	C16 H16 O4 S
SMILES	Sc1c(c2cccccc2c1C(=O)OCC)C(=O)OCC
Title of publication	Ancillary nitrile substituents as convenient IR spectroscopic reporters for self-assembly of mercapto- and isocyanoazulenes on Au(111)
Authors of publication	Brad M. Neal; Alexander S. Vorushilov; Anna M. DeLarosa; Randall E. Robinson; Cindy L. Berrie; Mikhail V. Barybin
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	10803
a	6.7819 ± 0.001 Å
b	9.9518 ± 0.0014 Å
c	11.0663 ± 0.0016 Å
α	100.453 ± 0.003°
β	94.859 ± 0.003°
γ	103.049 ± 0.003°
Cell volume	709.34 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
180172 (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 7/10/68.	7106893.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.	7106893.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106893.cif
27335	2011-09-30	../uploads/cif-deposit/cod/cif Adding structures of 7106893 via cif-deposit CGI script.	7106893.cif