Crystallography Open Database

Information card for entry 4110146

Preview

Coordinates	4110146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H8 N8 O8
Calculated formula	C4 H8 N8 O8
SMILES	C1N(CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O
Title of publication	Structure and Bonding in β-HMX-Characterization of a Trans-Annular N...N Interaction
Authors of publication	Elizabeth A. Zhurova; Vladimir V. Zhurov; A. Alan Pinkerton
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	13887 - 13893
a	6.5209 ± 0.0002 Å
b	10.761 ± 0.0002 Å
c	7.3062 ± 0.0002 Å
α	90°
β	102.058 ± 0.002°
γ	90°
Cell volume	501.37 ± 0.02 Å³
Cell temperature	20 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0111
Weighted residual factors for all reflections included in the refinement	0.0093
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4110146.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110146.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110146.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110146.cif