Crystallography Open Database

Information card for entry 2243933

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Structure parameters

Chemical name	Ammonium carbamoyl(cyano)(nitroso)methanide
Formula	C3 H6 N4 O2
Calculated formula	C3 H6 N4 O2
SMILES	[O-]/N=C(\C#N)C(=O)N.[NH4+]
Title of publication	Hydrogen-bonding landscape of the carbamoylcyanonitrosomethanide anion in the crystal structure of its ammonium salt
Authors of publication	Domasevitch, Kostiantyn V.; Senchyk, Ganna A.; Lysenko, Andrey B.; Rusanov, Eduard B.
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	11
a	10.7174 ± 0.0005 Å
b	13.8944 ± 0.0007 Å
c	4.0643 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	605.22 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
269936 (current)	2021-10-14	cif/ hkl/ Adding structures of 2243933 via cif-deposit CGI script.	2243933.cif 2243933.hkl