Information card for entry 7200458

Structure parameters

• Common name: MeH3cdm
• Chemical name: Methylammonium carbamoyldicyanomethanide
• Formula: C5 H8 N4 O
• Calculated formula: C5 H8 N4 O
• SMILES: [O-]C(N)=C(C#N)C#N.[NH3+]C
• Title of publication: Ammonium salts of carbamoyldicyanomethanide, C(CN)2(CONH2)−: Effects of hydrogen-bonding cations on anionic networks
• Authors of publication: Turner, David R.; MacDonald, Rose; Teng Lee, Wan; Batten, Stuart R.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 298
• a: 5.8451 ± 0.0003 Å
• b: 12.8144 ± 0.0006 Å
• c: 9.5395 ± 0.0005 Å
• α: 90°
• β: 103.573 ± 0.004°
• γ: 90°
• Cell volume: 694.57 ± 0.06 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No