Information card for entry 2243933

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 ų
• 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 Fobs: Yes