Crystallography Open Database

Information card for entry 7055517

Preview

Coordinates	7055517.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4-bis(methyl(nitro)amino)methyl)-3-nitro-1,2,4-triazol-5-one
Formula	C6 H11 N9 O10
Calculated formula	C6 H11 N9 O10
SMILES	O=C1N(CN(N(=O)=O)C)C(=NN1CN(N(=O)=O)C)N(=O)=O.ON(=O)=O
Title of publication	Melt-cast materials: combining the advantages of highly nitrated azoles and open-chain nitramines
Authors of publication	Klapötke, Thomas M.; Penger, Alexander; Pflüger, Carolin; Stierstorfer, Jörg
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	7
Pages of publication	6059
a	10.828 ± 0.002 Å
b	5.5849 ± 0.0011 Å
c	12.363 ± 0.003 Å
α	90°
β	107.59 ± 0.03°
γ	90°
Cell volume	712.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0577
Weighted residual factors for all reflections included in the refinement	0.0611
Goodness-of-fit parameter for all reflections included in the refinement	0.865
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
185599 (current)	2016-08-07	cif/ Updating files of 7055507, 7055508, 7055509, 7055510, 7055511, 7055512, 7055513, 7055514, 7055515, 7055516, 7055517, 7055518 Original log message: Adding full bibliography for 7055507--7055518.cif.	7055517.cif
182364	2016-04-28	cif/ Adding structures of 7055507, 7055508, 7055509, 7055510, 7055511, 7055512, 7055513, 7055514, 7055515, 7055516, 7055517, 7055518 via cif-deposit CGI script.	7055517.cif