Crystallography Open Database

Information card for entry 7105686

Preview

Coordinates	7105686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H2 F5
Calculated formula	C37 H2 F5
Title of publication	Face-to-face C6F5-[60]Fullerene Interaction for Ordering Fullerene Molecules and Application to Thin-film Organic Photovoltaics
Authors of publication	Chang-Zhu Li; Yutaka Matsuo; Takaaki Niinomi; Yoshiharu Sato; Eiichi Nakamura
Journal of publication	Chem.Commun.
Year of publication	2010
Journal volume	46
Pages of publication	8582
a	13.897 ± 0.005 Å
b	13.897 ± 0.005 Å
c	20.108 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	3883 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209363 (current)	2018-08-02	cif/7/ Updating space group information in entries 7008734, 7009278, 7054696, 7105686, 7118429, 7151516.	7105686.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7105686.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.	7105686.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105686.cif
3833	2010-11-25	../uploads/cif-deposit/cod/cif Adding structures of 7105686 via cif-deposit CGI script.	7105686.cif