Crystallography Open Database

Information card for entry 7052903

Preview

Coordinates	7052903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H4 N8 O4
Calculated formula	C4 H4 N8 O4
SMILES	O=C(O)CN1N=C(NC1=NN(=O)=O)N=N#N
Title of publication	Synthesis and reactivity of an unexpected highly sensitive 1-carboxymethyl-3-diazonio-5-nitrimino-1,2,4-triazole
Authors of publication	Klapötke, Thomas M.; Nordheider, Andreas; Stierstorfer, Jörg
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	7
Pages of publication	1463
a	10.3123 ± 0.0007 Å
b	6.8821 ± 0.0005 Å
c	12.2305 ± 0.0009 Å
α	90°
β	98.873 ± 0.007°
γ	90°
Cell volume	857.61 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0705
Goodness-of-fit parameter for all reflections included in the refinement	0.859
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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