Crystallography Open Database

Information card for entry 7107445

Preview

Coordinates	7107445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H14 N4 O2
Calculated formula	C6 H14 N4 O2
Title of publication	The Crystal Structure of L-Arginine
Authors of publication	Emilie Courvoisier; P. Andrew Williams; Gin Keat Lim; Colan E. Hughes; Kenneth D. M. Harris
Journal of publication	Chem. Commun.
Year of publication	2012
Journal volume	48
Pages of publication	2761 - 2763
a	9.7565 ± 0.0004 Å
b	16.023 ± 0.0005 Å
c	5.58047 ± 0.00028 Å
α	90°
β	98.058 ± 0.004°
γ	90°
Cell volume	863.77 ± 0.06 Å³
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
RFsqd	0.08497
Goodness-of-fit parameter for all reflections	1.33
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5406 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180178 (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 7/10/74.	7107445.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.	7107445.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107445.cif
34310	2012-02-16	../uploads/cif-deposit/cod/cif Adding structures of 7107445 via cif-deposit CGI script.	7107445.cif