Crystallography Open Database

Information card for entry 7109997

Preview

Coordinates	7109997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H38 N2 O5
Calculated formula	C42 H38 N2 O5
SMILES	O=C1C(C([O-])=C1c1c(O)cc(n2c3ccccc3c3ccccc23)cc1O)=CC1=[N+](c2c(C1(C)C)c1ccccc1cc2)CCCC.OC
Title of publication	Novel high performance asymmetrical squaraines for small molecule organic solar cells with a high open circuit voltage of 1.12 V
Authors of publication	Daobin Yang; Qianqian Yang; Lin Yang; Qian Luo; Yan Huang; Zhiyun Lu; Suling Zhao
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	10465
a	19.297 ± 0.002 Å
b	14.3767 ± 0.0017 Å
c	24.546 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6809.7 ± 1.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.1119
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
180205 (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 7/10/99.	7109997.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.	7109997.cif
89828	2013-11-13	cif/ Adding structures of 7109996, 7109997 via cif-deposit CGI script.	7109997.cif