Crystallography Open Database

Information card for entry 7107320

Preview

Coordinates	7107320.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MRC I 065A1
Formula	C44 H63 I N2 O P Si4 Y
Calculated formula	C44 H63 I N2 O P Si4 Y
SMILES	[Y](I)(OC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C
Title of publication	Wittig-Olefination via an Yttrium-Coordinated Betaine
Authors of publication	Mark R. Crimmin; Andrew J. P. White
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	1745
a	12.575 ± 0.0004 Å
b	24.999 ± 0.0007 Å
c	15.7491 ± 0.0004 Å
α	90°
β	91.687 ± 0.003°
γ	90°
Cell volume	4948.8 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
180177 (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 7/10/73.	7107320.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.	7107320.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107320.cif
32061	2012-01-26	../uploads/cif-deposit/cod/cif Adding structures of 7107319, 7107320 via cif-deposit CGI script.	7107320.cif