Crystallography Open Database

Information card for entry 7105693

Preview

Coordinates	7105693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 B F10 N2
Calculated formula	C23 H21 B F10 N2
SMILES	[n]1([nH]c(cc1C(C)(C)C)C(C)(C)C)[BH](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Intramolecular heterolytic dihydrogen cleavage by a bifunctional frustrated pyrazolylborane Lewis pair
Authors of publication	Eileen Theuergarten; Danny Schluns; Jorg Grunenberg; Constantin Daniliuc; Peter Jones; Matthias Tamm
Journal of publication	Chem.Commun.
Year of publication	2010
Journal volume	46
Pages of publication	8561
a	10.1307 ± 0.0004 Å
b	10.1737 ± 0.0006 Å
c	12.0636 ± 0.0006 Å
α	87.644 ± 0.004°
β	75.184 ± 0.004°
γ	71.958 ± 0.006°
Cell volume	1141.93 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.032
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180160 (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 7/10/56.	7105693.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.	7105693.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105693.cif
3837	2010-11-25	../uploads/cif-deposit/cod/cif Adding structures of 7105693, 7105694 via cif-deposit CGI script.	7105693.cif