Crystallography Open Database

Information card for entry 7104088

Preview

Coordinates	7104088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H58 O3 Si2 Ti
Calculated formula	C51 H58 O3 Si2 Ti
SMILES	[Ti]123456(Oc7c(cc(cc7C(C)(C)C)C(C)(C)C)[c]72[c]3([c]4([c]25[c]67cccc2)C)C)Oc2c([Si](C)(C)C)cc3ccccc3c2c2c(O1)c([Si](C)(C)C)cc1ccccc21
Title of publication	Facile resolution of constrained geometry indenyl-phenoxide ligation.
Authors of publication	Turner, Luke E; Thorn, Matthew G; Fanwick, Phillip E; Rothwell, Ian P
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
Journal issue	9
Pages of publication	1034 - 1035
a	12.0012 ± 0.0004 Å
b	13.6234 ± 0.0005 Å
c	16.3611 ± 0.0006 Å
α	90°
β	105.542 ± 0.0014°
γ	90°
Cell volume	2577.2 ± 0.3 Å³
Cell temperature	149 K
Ambient diffraction temperature	149 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MO-Kα
Duplicate of	7113884
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176959 (current)	2016-02-25	cif/7/10/40/ Fixing DOIs for entries 710408[456789]. Marking as duplicates.	7104088.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7104088.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.	7104088.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104088.cif
1061	2010-03-31	Fixing tags from unrecognised_tag.lst	7104088.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7104088.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7104088.cif