Crystallography Open Database

Information card for entry 7107512

Preview

Coordinates	7107512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 S4
Calculated formula	C28 H32 S4
SMILES	s1c2ccccc2c2sc3c(sc(c3)c3sc(cc3)CCCCCCCCCCCC)c12
Title of publication	An asymmetric oligomer based on thienoacene for solution processed crystal organic thin-film transistors
Authors of publication	Hongkun Tian; Yang Han; Cheng Bao; Donghang Yan; Yanhou Geng; Fosong Wang
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	3557
a	5.866 ± 0.0007 Å
b	7.5451 ± 0.0009 Å
c	56.721 ± 0.007 Å
α	91.309 ± 0.002°
β	91.191 ± 0.002°
γ	90.093 ± 0.002°
Cell volume	2509.2 ± 0.5 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1472
Residual factor for significantly intense reflections	0.1367
Weighted residual factors for significantly intense reflections	0.3014
Weighted residual factors for all reflections included in the refinement	0.306
Goodness-of-fit parameter for all reflections included in the refinement	1.247
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
180179 (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 7/10/75.	7107512.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.	7107512.cif
47253	2012-03-23	../uploads/cif-deposit/cod/cif Adding structures of 7107512 via cif-deposit CGI script.	7107512.cif