Crystallography Open Database

Information card for entry 7112907

Preview

Coordinates	7112907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H6 N6 O6
Calculated formula	C3 H6 N6 O6
SMILES	N1(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1
Title of publication	Pressure-cooking of explosives‒the crystal structure of epsilon-RDX as determined by X-ray and neutron diffraction.
Authors of publication	Millar, David I. A.; Oswald, Iain D. H.; Barry, Christopher; Francis, Duncan J.; Marshall, William G.; Pulham, Colin R.; Cumming, Adam S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	31
Pages of publication	5662 - 5664
a	7.0324 ± 0.0011 Å
b	10.53 ± 0.003 Å
c	8.7909 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	651 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
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	0.0866
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for all reflections	0.141
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	0.9482
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
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112907.cif
112155	2014-04-30	cif/ Adding structures of 7112907 via cif-deposit CGI script.	7112907.cif