Crystallography Open Database

Information card for entry 7109272

Preview

Coordinates	7109272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H146 N4 P8
Calculated formula	C98 H146 N4 P8
SMILES	C1(C2(CC(C)(C)N1c1c(C(C)C)cccc1C(C)C)CCCCC2)=PP1P(P=C2C3(CC(C)(C)N2c2c(cccc2C(C)C)C(C)C)CCCCC3)P(P=C2C3(CC(C)(C)N2c2c(cccc2C(C)C)C(C)C)CCCCC3)P1P=C1C2(CC(C)(C)N1c1c(cccc1C(C)C)C(C)C)CCCCC2.c1ccccc1
Title of publication	Exploring the reactivity of white phosphorus with electrophilic carbenes: synthesis of a P4 cage and P8 clusters
Authors of publication	Caleb D. Martin; Cory M. Weinstein; Curtis E. Moore; Arnold L. Rheingold; Guy Bertrand
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	4486
a	12.0923 ± 0.0012 Å
b	29.578 ± 0.003 Å
c	53.934 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	19290 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
180196 (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 7/10/92.	7109272.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.	7109272.cif
82864	2013-04-30	cif/ Adding structures of 7109271, 7109272, 7109273 via cif-deposit CGI script.	7109272.cif