Crystallography Open Database

Information card for entry 7108383

Preview

Coordinates	7108383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 I3 N2 O6 S2
Calculated formula	C15 H21 I3 N2 O6 S2
SMILES	Ic1c(c(I)c(c(I)c1NC(=O)C)C(=O)O)NC(=O)C.S(C)(C)=O.S(=O)(C)C
Title of publication	Overcoming the solvation shell during the crystallisation of diatrizoic acid from dimethylsulfoxide
Authors of publication	Fucke, Katharina; Howard, Judith; Steed, Jonathan
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2012
Journal volume	48
Journal issue	99
Pages of publication	12065 - 12067
a	15.845 ± 0.002 Å
b	9.1061 ± 0.0013 Å
c	32.832 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4737.2 ± 1.1 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1695
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	0.855
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210824 (current)	2018-09-11	cif/7/10/ Updating bibliography in entries 7108382-7108384, 7108659-7108661. Marking entries 7108659-7108661 as duplicates of entries 7108382-7108384.	7108383.cif
180187	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 7/10/83.	7108383.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.	7108383.cif
66703	2012-09-13	cif/ Adding structures of 7108382, 7108383, 7108384 via cif-deposit CGI script.	7108383.cif