Information card for entry 4502243

Structure parameters

• Chemical name: [H3N(CH2)2NH3](cdm)2
• Formula: C10 H14 N8 O2
• Calculated formula: C10 H14 N8 O2
• SMILES: [O-]C(N)=C(C#N)C#N.[O-]C(N)=C(C#N)C#N.[NH3+]CC[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: 8.9366 ± 0.0003 Å
• b: 11.3566 ± 0.0003 Å
• c: 14.5468 ± 0.0003 Å
• α: 90°
• β: 103.113 ± 0.002°
• γ: 90°
• Cell volume: 1437.85 ± 0.07 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: 0.0615
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No