Crystallography Open Database

Information card for entry 7051557

Preview

Coordinates	7051557.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C18 H24 N6 O6 S2
Calculated formula	C18 H24 N6 O6 S2
SMILES	C(\c1cc(c(cc1)N)N(=O)=O)=N/N=C/c1cc(c(cc1)N)N(=O)=O.S(C)(C)=O.CS(C)=O
Title of publication	Colorimetric detection of chemical warfare simulants
Authors of publication	Wallace, Karl J.; Morey, Jeroni; Lynch, Vincent M.; Anslyn, Eric V.
Journal of publication	New Journal of Chemistry
Year of publication	2005
Journal volume	29
Journal issue	11
Pages of publication	1469
a	6.814 ± 0.001 Å
b	8.759 ± 0.001 Å
c	11.015 ± 0.001 Å
α	67.536 ± 0.002°
β	76.657 ± 0.002°
γ	79.036 ± 0.002°
Cell volume	587.32 ± 0.12 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0956
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7051557.cif
180069	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/15.	7051557.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051557.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051557.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7051557.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7051557.cif
1648	2010-10-21	cif/7/, cif/1/ Redepositing files from the 2005-RSC processing that were unambiguously identified by the cod_numbers program. Two files in COD were found truncated, and one has coordinates published in a journal that differ slightly from the COD entry; also the journal name is different -- most probably, the structure was update during publication. I assume however that the currently deposited structures are better description of the publisted research results, and thus overwrite the differing files. The command was: ( set -x; pwd; for i in */outputs/numbers.lst; \ do ( cd $(dirname $(dirname $i)); \ awk '{if($(NF-1)==1)print $NF,$(NF-2)}' outputs/numbers.lst \ \| while read -a line; \ do \ L=$(echo ${line[1]} \ \| awk '{print substr($0,0,1)}'); \ NEW=${line[0]}; \ OLD=~/struct/cod/cif/$L/${line[1]}.cif; \ cif_filter --renumber --start-data ${line[1]} \ $NEW --add-cif-header $OLD > $OLD; \ done ) \ done ) \ 2>&1 \| tee ~/struct/cod/cif/redeposit-2005-RSC.log File 7/7150115.cif was in addition corrected manually (some s.d. values table were specified in an incorrect format).	7051557.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.	7051557.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7051557.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051557.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7051557.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7051557.cif