Crystallography Open Database

Information card for entry 7109046

Preview

Coordinates	7109046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H28 Bi K O16
Calculated formula	C36 H28 Bi K O16
SMILES	[Bi]12345(OC(=[O]1)c1ccccc1OC(=O)C)([O]=C(O2)c1ccccc1OC(=O)C)(OC(=[O]3)c1ccccc1OC(=O)C)[O]=C(c1ccccc1OC(=O)C)[O]5[Bi]1235(OC(=[O]1)c1ccccc1OC(=O)C)([O]=C(O2)c1ccccc1OC(=O)C)(OC(=[O]3)c1ccccc1OC(=O)C)[O]=C(c1ccccc1OC(=O)C)[O]45.[K+].[K+]
Title of publication	Making Bispirin: synthesis, structure and activity against Helicobacter pylori of bismuth(III) acetylsalicylate
Authors of publication	Philip C. Andrews; Victoria L. Blair; Richard L. Ferrero; Peter C. Junk; Ish Kumar
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	2870
a	11.243 ± 0.002 Å
b	11.341 ± 0.002 Å
c	16.047 ± 0.003 Å
α	106.16 ± 0.03°
β	104.71 ± 0.03°
γ	103.86 ± 0.03°
Cell volume	1791.7 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.0633
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180194 (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 7/10/90.	7109046.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.	7109046.cif
75925	2013-03-13	cif/ Adding structures of 7109045, 7109046 via cif-deposit CGI script.	7109046.cif