Information card for entry 4502244

Structure parameters

• Common name: [NH3(CH2)3NH3](cdm)
• Chemical name: propane-1,3-diammonium carbamoyldicyanomethanide
• Formula: C11 H16 N8 O2
• Calculated formula: C11 H16 N8 O2
• SMILES: [O-]C(N)=C(C#N)C#N.[O-]C(N)=C(C#N)C#N.[NH3+]CCC[NH3+]
• Title of publication: Di- and Triammonium Salts of Carbamoyldicyanomethanide, C(CN)2(CONH2)−: Layered Organic Architectures
• Authors of publication: Turner, David R.; Batten, Stuart R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 2501
• a: 7.1662 ± 0.0003 Å
• b: 14.6131 ± 0.0004 Å
• c: 13.4285 ± 0.0006 Å
• α: 90°
• β: 92.097 ± 0.002°
• γ: 90°
• Cell volume: 1405.3 ± 0.09 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: 0.0644
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No