Crystallography Open Database

Information card for entry 7109690

Preview

Coordinates	7109690.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	KEDP5 3H-imidazo[4,5-b]pyridine, 1,4-diiodotetrafluorobenzene
Formula	C12 H5 F4 I2 N3
Calculated formula	C12 H5 F4 I2 N3
SMILES	n1c[nH]c2ncccc12.c1(I)c(F)c(F)c(I)c(F)c1F
Title of publication	Controlling molecular tautomerism through supramolecular selectivity
Authors of publication	Kanishka Epa; Christer B. Aakeroy; John Desper; Sundeep Rayat; Kusum Lata Chandra; Aurora J. Cruz-Cabeza
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	7929
a	13.0356 ± 0.0007 Å
b	23.2353 ± 0.0013 Å
c	9.7061 ± 0.0006 Å
α	90°
β	105.229 ± 0.002°
γ	90°
Cell volume	2836.6 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1471
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
180202 (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 7/10/96.	7109690.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.	7109690.cif
88111	2013-09-03	cif/ Adding structures of 7109689, 7109690, 7109691, 7109692, 7109693, 7109694 via cif-deposit CGI script.	7109690.cif