Crystallography Open Database

Information card for entry 7104887

Preview

Coordinates	7104887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H3 F4 N2 S2
Calculated formula	C8 H3 F4 N2 S2
SMILES	S1S[N]C(=N1)c1ccc(c(F)c1)C(F)(F)F
Title of publication	Small molecule fixation by a dithiadiazolyl radical: X-ray crystal structures of (CF3C6H3FCNSSN)2and (CF3C6H3FCNSSN)2˙G (G = N2, Ar, CO2and SO2)
Authors of publication	Clarke, Caroline S.; Haynes, Delia A.; Rawson, Jeremy M.; Bond, Andrew D.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	22
Pages of publication	2774 - 2775
a	17.1277 ± 0.0007 Å
b	23.2356 ± 0.001 Å
c	10.6532 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4239.7 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7104887.cif
209680	2018-08-14	cif/7/ Updating bibliography in entries 7104885-7104889, 7113483-7113487. Marking entries 7113483-7113487 as duplicates of entries 7104885-7104889.	7104887.cif
180152	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 7/10/48.	7104887.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.	7104887.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104887.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7104887.cif
841	2009-11-13	cif/7/ Adding files for the Chem-Comm-2003_18-22/ deposition.	7104887.cif