Crystallography Open Database

Information card for entry 7107990

Preview

Coordinates	7107990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 As O10 P2 W2
Calculated formula	C30 H33 As O10 P2 W2
SMILES	[W]([P@@H]1[As]([P@H]([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C2(C(=C(C(=C2C)C)C)C)C)[C@]2([C@@H]([C@@]1(C(=C2C)C)C)C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].[W]([P@H]1[As]([P@@H]([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C2(C(=C(C(=C2C)C)C)C)C)[C@@]2([C@H]([C@]1(C(=C2C)C)C)C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Stepwise activation of 'non-innocent' Cp* substituents ‒ a Cp* based cascade reaction
Authors of publication	Markus Stubenhofer; Giuliano Lassandro; Gabor Balazs; Alexey Y. Timoshkin; Manfred Scheer
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Journal issue	58
Pages of publication	7262 - 7264
a	9.8692 ± 0.0005 Å
b	12.9844 ± 0.0006 Å
c	15.2994 ± 0.0006 Å
α	80.608 ± 0.004°
β	72.49 ± 0.004°
γ	69.895 ± 0.004°
Cell volume	1751.86 ± 0.15 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
180183 (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 7/10/79.	7107990.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	7107990.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.	7107990.cif
61282	2012-06-26	cif/ Adding structures of 7107990, 7107991 via cif-deposit CGI script.	7107990.cif