Crystallography Open Database

Information card for entry 7051056

Preview

Structure parameters

Formula	C17 H20 N6 O7
Calculated formula	C17 H20 N6 O7
SMILES	O=C1N(C(=O)N(C([O-])=C1C1(O)C(=O)N(C(=O)N(C1=O)C)C)C)C.[nH+]1ccc(N)cc1
Journal of publication	New Journal of Chemistry
Year of publication	2001
a	10.111 ± 0.002 Å
b	11.747 ± 0.002 Å
c	9.369 ± 0.002 Å
α	107.72 ± 0.01°
β	109.66 ± 0.01°
γ	66.16 ± 0.01°
Cell volume	940 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7051056.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7051056.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7051056.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051056.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.	7051056.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/'	7051056.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051056.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.	7051056.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)	7051056.cif