Crystallography Open Database

Information card for entry 7109598

Preview

Coordinates	7109598.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	S-Thiadianin's, R-Dianin's empty Quasiracemate
Formula	C36 H40 O3 S
Calculated formula	C36 H40 O3 S
SMILES	S1C(C[C@](c2ccccc12)(c1ccc(O)cc1)C)(C)C.O1C(C[C@@](c2ccccc12)(c1ccc(O)cc1)C)(C)C
Title of publication	Engineering robust polar chiral clathrate crystals
Authors of publication	Christopher S. Frampton; Kamal A. Ketuly; A. Hamid A. Hadi; James H. Gall; David D. MacNicol
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	7198
a	27.2258 ± 0.0004 Å
b	27.2258 ± 0.0004 Å
c	10.8365 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	6956.34 ± 0.19 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3
Hall space group symbol	R 3
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
198233 (current)	2017-06-29	cif/7/ (antanas@echidna.ibt.lt) Removing the _space_group_id data item from entries 7205063, 7205064, 7205065, 7205066, 7205067, 7205068, 7109596, 7109597, 7109598, 7109599, 7109600 since it was used in an incorrect context.	7109598.cif
180199	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 7/10/95.	7109598.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.	7109598.cif
88066	2013-08-30	cif/ Adding structures of 7109596, 7109597, 7109598, 7109599, 7109600 via cif-deposit CGI script.	7109598.cif