Crystallography Open Database

Information card for entry 7102342

Preview

Coordinates	7102342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Br2 N2 Pd
Calculated formula	C20 H18 Br2 N2 Pd
SMILES	[Pd]1(Br)(Br)[n]2ccccc2C[N]21[C@H]([C@@H]2c1ccccc1)c1ccccc1.[Pd]1(Br)(Br)[n]2ccccc2C[N]21[C@@H]([C@H]2c1ccccc1)c1ccccc1
Title of publication	Umbrella motion in aziridines: use of simple chemical inputs to reversibly control the rate of pyramidal inversion.
Authors of publication	Davies, Mark W; Clarke, Adam J; Clarkson, Guy J; Shipman, Michael; Tucker, James H R
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2007
Journal issue	47
Pages of publication	5078 - 5080
a	14.0049 ± 0.0014 Å
b	14.1051 ± 0.0014 Å
c	20.955 ± 0.002 Å
α	76.598 ± 0.002°
β	88.601 ± 0.002°
γ	89.842 ± 0.002°
Cell volume	4025.6 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1402
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1788
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
180125 (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 7/10/23.	7102342.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.	7102342.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102342.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.	7102342.cif
403	2008-06-25	Comitting the Chem-Comm-2007/ CIF files with extracted structural data.	7102342.cif