Crystallography Open Database

Information card for entry 7109559

Preview

Coordinates	7109559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H11 Cl5 F3 N3
Calculated formula	C21 H11 Cl5 F3 N3
SMILES	Clc1cc2nc3n(c2cc1Cl)c(c1c([nH]cc1)c3c1ccccc1)C(F)(F)F.ClC(Cl)Cl
Title of publication	Benzimidazole-embedded N-fused aza-indacenes: synthesis and deprotonation-assisted optical detection of carbon dioxide
Authors of publication	Masatoshi Ishida; Pyosang Kim; Jiyoung Choi; Juyoung Yoon; Dongho Kim; Jonathan L. Sessler
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	6950
a	11.068 ± 0.003 Å
b	8.982 ± 0.003 Å
c	21.773 ± 0.007 Å
α	90°
β	92.46 ± 0.03°
γ	90°
Cell volume	2162.5 ± 1.2 Å³
Cell temperature	133 K
Ambient diffraction temperature	133 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 significantly intense reflections	0.0375
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180199 (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 7/10/95.	7109559.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.	7109559.cif
86405	2013-07-10	cif/ Adding structures of 7109559, 7109560 via cif-deposit CGI script.	7109559.cif