Crystallography Open Database

Information card for entry 2019354

2019353 << 2019354 >> 2019355

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Structure parameters

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	Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX
Authors of publication	Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan
Journal of publication	Acta Crystallographica Section A Foundations of Crystallography
Year of publication	2011
Journal volume	67
Journal issue	2
Pages of publication	160 - 173
a	11.379 ± 0.0002 Å
b	10.5694 ± 0.0002 Å
c	13.1314 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1579.3 ± 0.05 Å³
Cell temperature	20 ± 0.1 K
Ambient diffraction temperature	20 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0145
Weighted residual factors for all reflections included in the refinement	0.0104
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2019354.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2019354.cif
99288	2014-01-30	cif/ Adding structures of 2019354, 2019355, 2019356, 2019357, 2019358, 2019359 via cif-deposit CGI script.	2019354.cif