Crystallography Open Database

Information card for entry 7106612

Preview

Coordinates	7106612.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C51 H60 N2 O2 S2 Si2
Calculated formula	C51 H60 N2 O2 S2 Si2
SMILES	[Si](C#Cc1c2cc3sc(cc3cc2c(c2cc3cc(sc3cc12)C(=O)N1CCCC1)C#C[Si](CC)(CC)CC)C(=O)N1CCCC1)(CC)(CC)CC.c1(ccccc1)C
Title of publication	Isomerically pure electron-deficient anthradithiophenes and their acceptor performance in polymer solar cells
Authors of publication	Zhong Li; Yee-Fun Lim; Jongbok Kim; Sean Parkin; Yueh-Lin Loo; George Malliaras; John E.Anthony
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	7617
a	11.1843 ± 0.0003 Å
b	14.8367 ± 0.0004 Å
c	15.7732 ± 0.0004 Å
α	63.054 ± 0.001°
β	77.064 ± 0.001°
γ	89.14 ± 0.001°
Cell volume	2262.72 ± 0.11 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7106612.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7106612.cif
180170	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 7/10/66.	7106612.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.	7106612.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106612.cif
22728	2011-07-12	../uploads/cif-deposit/cod/cif Adding structures of 7106611, 7106612 via cif-deposit CGI script.	7106612.cif