Crystallography Open Database

Information card for entry 7109456

Preview

Coordinates	7109456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H54 O4 S2
Calculated formula	C57 H54 O4 S2
SMILES	s1c(c2cc3C(c4cc(ccc4c3cc2)c2sc(cc2)/C=C2/C(=O)c3ccccc3C2=O)(C[C@@H](CCCC)CC)C[C@@H](CCCC)CC)ccc1/C=C\1C(=O)c2ccccc2C1=O.s1c(c2cc3C(c4cc(ccc4c3cc2)c2sc(cc2)/C=C2/C(=O)c3ccccc3C2=O)(C[C@H](CCCC)CC)C[C@H](CCCC)CC)ccc1/C=C\1C(=O)c2ccccc2C1=O
Title of publication	Indan-1,3-dione electron-acceptor small molecules for solution-processable solar cells: a structure-property correlation
Authors of publication	Kevin N. Winzenberg; Peter Kemppinen; Fiona H. Scholes; Gavin E. Collis; Ying Shu; Th. Birendra Singh; Ante Bilic; Craig M. Forsyth; Scott E. Watkins
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	6307
a	9.4579 ± 0.0009 Å
b	14.041 ± 0.002 Å
c	18.191 ± 0.003 Å
α	103.997 ± 0.014°
β	100.11 ± 0.011°
γ	98.796 ± 0.011°
Cell volume	2258.8 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0847
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.174
Weighted residual factors for all reflections included in the refinement	0.1915
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180198 (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 7/10/94.	7109456.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.	7109456.cif
86345	2013-06-21	cif/ Adding structures of 7109456, 7109457 via cif-deposit CGI script.	7109456.cif