Crystallography Open Database

Information card for entry 7105655

Preview

Coordinates	7105655.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C66 H56 O13 S6
Calculated formula	C66 H56 O13 S6
SMILES	S1SCCOC(=O)c2ccc(cc2)C#Cc2cc3cc(c2)C#Cc2ccc(C(=O)OCCSSCCOC(=O)c4ccc(C#Cc5cc(C(=O)OCCSSCCOC3=O)cc(c5)C#Cc3ccc(cc3)C(=O)OCC1)cc4)cc2.O(CC)CC
Title of publication	Double-decked molecular crescents.
Authors of publication	Lin, Li; Zhang, Jiaxin; Wu, Xiangxiang; Liang, Guoxing; He, Lan; Gong, Bing
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	39
Pages of publication	7361 - 7363
a	7.6656 ± 0.0015 Å
b	27.416 ± 0.006 Å
c	29.336 ± 0.006 Å
α	90°
β	92.51 ± 0.03°
γ	90°
Cell volume	6159 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1254
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.183
Weighted residual factors for all reflections included in the refinement	0.2178
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202017 (current)	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.	7105655.cif
180160	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 7/10/56.	7105655.cif
112462	2014-05-01	cif/ Updating files of 7105654, 7105655 Original log message: Adding full bibliography for 7105654--7105655.cif.	7105655.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.	7105655.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105655.cif
1737	2010-11-03	../uploads/cif-deposit/cod/cif Adding structures of 7105654, 7105655 via cif-deposit CGI script.	7105655.cif