Crystallography Open Database

Information card for entry 7102083

7102082 << 7102083 >> 7102084

Preview

Coordinates	7102083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H32 O4 S4
Calculated formula	C42 H32 O4 S4
SMILES	C12(SCCS2)c2ccc(cc2)Oc2ccc(cc2)Oc2ccc(C3(c4ccc(cc4)Oc4ccc(cc4)Oc4ccc1cc4)SCCS3)cc2
Title of publication	Dithioacetalisation of PEEK: a general technique for the solubilisation and characterisation of semi-crystalline aromatic polyketones
Authors of publication	Colquhoun, Howard M.; Paoloni, Francois P. V.; Drew, Michael G. B.; Hodge, Philip
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	32
Pages of publication	3365 - 3367
a	34.218 ± 0.006 Å
b	11.2574 ± 0.0019 Å
c	8.8953 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3426.5 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2002
Residual factor for significantly intense reflections	0.0931
Weighted residual factors for significantly intense reflections	0.2383
Weighted residual factors for all reflections included in the refinement	0.2881
Goodness-of-fit parameter for all reflections included in the refinement	0.792
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
210652 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7102083, 7113295. Marking entry 7113295 as a duplicate of entry 7102083.	7102083.cif
180122	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 7/10/20.	7102083.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.	7102083.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102083.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.	7102083.cif
403	2008-06-25	Comitting the Chem-Comm-2007/ CIF files with extracted structural data.	7102083.cif