Crystallography Open Database

Information card for entry 7109800

Preview

Coordinates	7109800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H42 B9 N2 O Ta
Calculated formula	C21 H42 B9 N2 O Ta
SMILES	[Ta]123456([O]7CCCC7)([C]789([CH]%10%111[B]1%124(C(C)C)[BH]4%135[BH]567[BH]67%13[BH]%13%124[BH]4%111[BH]18%10[BH]956[BH]7%1341)CC[N]3(C)C2)=Nc1c(cccc1C)C
Title of publication	Reaction of [eta^1^:eta^5^-(Me2NCH2CH2)C2B9H10]TaMe3 with aryl isonitriles: tantallacarborane-mediated facile cleavage of C-N multiple bonds
Authors of publication	Li Xiang; Kazushi Mashima; Zuowei Xie
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	9039
a	14.7587 ± 0.0018 Å
b	18.933 ± 0.003 Å
c	19.809 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5535.2 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.183
Goodness-of-fit parameter for all reflections included in the refinement	1.299
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
180204 (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 7/10/98.	7109800.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.	7109800.cif
88509	2013-09-24	cif/ Adding structures of 7109799, 7109800, 7109801, 7109802 via cif-deposit CGI script.	7109800.cif