Information card for entry 4502245

Structure parameters

• Common name: [H3N(CH2)4NH3](cdm)2
• Chemical name: [H3N(CH2)4NH3](cdm)2
• Formula: C12 H18 N8 O2
• Calculated formula: C12 H18 N8 O2
• SMILES: C(=C([O-])N)(C#N)C#N.C(CCC[NH3+])[NH3+].C(=C([O-])N)(C#N)C#N
• 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: 7.4907 ± 0.0007 Å
• b: 7.5447 ± 0.0007 Å
• c: 7.9976 ± 0.0013 Å
• α: 99.425 ± 0.007°
• β: 107.115 ± 0.008°
• γ: 112.865 ± 0.005°
• Cell volume: 377.66 ± 0.09 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No