Crystallography Open Database

Information card for entry 7105489

Preview

Coordinates	7105489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 Cl N4 O5
Calculated formula	C14 H11 Cl N4 O5
SMILES	Cl(=O)(=O)(=O)[O-].n12c(NC(=O)C=2c2[nH]c3[n+](c2)cccc3)cccc1
Title of publication	New zwitterionic radical salts: dimers in solution and unusual magnetic and luminescent properties in the solid state
Authors of publication	Yong, Guo-Ping; Li, Chong-Fu; Li, Ying-Zhou; Luo, Shi-Wei
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	18
Pages of publication	3194 - 3196
a	7.012 ± 0.0014 Å
b	20.713 ± 0.004 Å
c	9.717 ± 0.0019 Å
α	90°
β	93.4 ± 0.03°
γ	90°
Cell volume	1408.8 ± 0.5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.1208
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	0.803
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
180158 (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 7/10/54.	7105489.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.	7105489.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105489.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7105489.cif