Crystallography Open Database

Information card for entry 7109928

Preview

Coordinates	7109928.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(2-Isopropylpyridin-1-ium-1-yl)-1,1-bis((trifluoromethyl)sulfonyl)ethan-1-ide
Formula	C12 H13 F6 N O4 S2
Calculated formula	C12 H13 F6 N O4 S2
SMILES	c1(cccc[n+]1CC(=S([O-])(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C
Title of publication	2-(Pyridinium-1-yl)-1,1-bis(triflyl)ethanides: structural behaviour and availability as bis(triflyl)ethylating reagents
Authors of publication	Hikaru Yanai; Yoichi Takahashi; Haruhiko Fukaya; Yasuo Dobashi; Takashi Matsumoto
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	10091
a	8.5646 ± 0.0008 Å
b	12.1042 ± 0.0011 Å
c	16.0084 ± 0.0014 Å
α	90°
β	101.864 ± 0.001°
γ	90°
Cell volume	1624.1 ± 0.3 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	6
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	0.0293
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
180205 (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 7/10/99.	7109928.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.	7109928.cif
88793	2013-10-07	cif/ Adding structures of 7109924, 7109925, 7109926, 7109927, 7109928, 7109929, 7109930, 7109931, 7109932, 7109933, 7109934, 7109935, 7109936 via cif-deposit CGI script.	7109928.cif