Crystallography Open Database

Information card for entry 7105650

Preview

Coordinates	7105650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H10 N2 O2 S
Calculated formula	C7 H10 N2 O2 S
SMILES	O.c1(ccccc1O)C(=S)NN
Title of publication	In situ formation of ligand 2,2'-[(E)-diazene-1,2-diyldicarbonothioyl]diphenol and structural characterization of its binuclear rhodium(V) complex containing RhO2+.
Authors of publication	Gangopadhyay, Snigdha; Basak, Prodyut; Drew, Michael; Gangopadhyay, Pijush Kanti
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	39
Pages of publication	7436 - 7438
a	9.2078 ± 0.0004 Å
b	7.9309 ± 0.0004 Å
c	11.4536 ± 0.0004 Å
α	90°
β	91.796 ± 0.004°
γ	90°
Cell volume	836 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0522
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	0.943
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7105650.cif
180160	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 7/10/56.	7105650.cif
112461	2014-05-01	cif/ Updating files of 7105649, 7105650 Original log message: Adding full bibliography for 7105649--7105650.cif.	7105650.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.	7105650.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105650.cif
1734	2010-11-03	cif/7/ Correcting bibliography in entries 7105650.cif and 7105649.cif.	7105650.cif
1733	2010-11-03	../uploads/cif-deposit/cod/cif Adding structures of 7105649, 7105650 via cif-deposit CGI script.	7105650.cif