Crystallography Open Database

Information card for entry 7201778

7201777 << 7201778 >> 7201779

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Coordinates	7201778.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cyclotrimethylene-trinitramine
Formula	C3 H6 N6 O6
Calculated formula	C3 H6 N6 O6
SMILES	C1N(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O
Title of publication	Explosives under pressure—the crystal structure of γ-RDX as determined by high-pressure X-ray and neutron diffraction
Authors of publication	Davidson, Alistair J.; Oswald, Iain D. H.; Francis, Duncan J.; Lennie, Alistair R.; Marshall, William G.; Millar, David I. A.; Pulham, Colin R.; Warren, John E.; Cumming, Adam S.
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	2
Pages of publication	162
a	12.565 ± 0.0019 Å
b	9.4769 ± 0.0006 Å
c	10.9297 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1301.5 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Ambient diffracton pressure	5200000 kPa
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for all reflections	0.1809
Weighted residual factors for significantly intense reflections	0.1723
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	0.8652
Diffraction radiation wavelength	0.671 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180348 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/17.	7201778.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201778.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201778.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.	7201778.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7201778.cif