Crystallography Open Database

Information card for entry 4135604

Preview

Coordinates	4135604.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	guanidinium nitro-carbonyl-azide
Chemical name	guanidinium nitro-carbonyl-azide
Formula	C2 H6 N8 O3
Calculated formula	C2 H6 N8 O3
Title of publication	Nitrocarbamoyl Azide O<sub>2</sub>NN(H)C(O)N<sub>3</sub>: A Stable but Highly Energetic Member of the Carbonyl Azide Family.
Authors of publication	Benz, Maximilian; Klapötke, Thomas M; Krumm, Burkhard; Lommel, Marcus; Stierstorfer, Jörg
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	3
Pages of publication	1323 - 1327
a	7.4975 ± 0.0009 Å
b	15.4884 ± 0.0016 Å
c	6.6145 ± 0.0008 Å
α	90°
β	94.328 ± 0.009°
γ	90°
Cell volume	765.91 ± 0.15 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 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	0.0379
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
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
261473 (current)	2021-02-04	cif/ Adding structures of 4135601, 4135602, 4135603, 4135604, 4135605, 4135606, 4135607, 4135608 via cif-deposit CGI script.	4135604.cif