Crystallography Open Database

Information card for entry 7108412

Preview

Coordinates	7108412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 Br F5 N2 O
Calculated formula	C15 H22 Br F5 N2 O
SMILES	[Br-].Fc1c(C(=O)N)c(F)c(F)c(F)c1F.[N+](CC)(CC)(CC)CC
Title of publication	Cooperativity of H-bonding and anion-pi interaction in the binding of anions with neutral pi-acceptors
Authors of publication	Michael Giese; Markus Albrecht; Tim Krappitz; Marius Peters; Verena Gossen; Gerhard Raabe; Arto Valkonen; Kari Rissanen
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	9983
a	7.3908 ± 0.0001 Å
b	10.817 ± 0.0002 Å
c	22.6232 ± 0.0004 Å
α	90°
β	97.637 ± 0.001°
γ	90°
Cell volume	1792.6 ± 0.05 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.0497
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
180188 (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 7/10/84.	7108412.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.	7108412.cif
66776	2012-09-13	cif/ Adding structures of 7108412, 7108413 via cif-deposit CGI script.	7108412.cif