Crystallography Open Database

Information card for entry 7108584

Preview

Coordinates	7108584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 N4 O3 S3
Calculated formula	C36 H32 N4 O3 S3
SMILES	S(=O)(=O)(/N=C1\C(=C\c2sc3c([n+]2CC)cccc3)\C([O-])=C1C=c1sc2c(n1CC)cccc2)c1c2c(c(N(C)C)ccc2)ccc1
Title of publication	A zwitterionic squaraine dye with a large Stokes shift for in vivo and site-selective protein sensing
Authors of publication	Yongqian Xu; Qin Liu; Xiaopeng Li; Chrys Wesdemiotis; Yi Pang
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	11313
a	9.237 ± 0.002 Å
b	14.84 ± 0.003 Å
c	15.433 ± 0.004 Å
α	66.612 ± 0.004°
β	74.734 ± 0.004°
γ	81.644 ± 0.004°
Cell volume	1871.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1233
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.179
Weighted residual factors for all reflections included in the refinement	0.1967
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
180189 (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 7/10/85.	7108584.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.	7108584.cif
68432	2012-10-29	cif/ Adding structures of 7108584 via cif-deposit CGI script.	7108584.cif