Information card for entry 4502246

Structure parameters

• Common name: H3N(CH2)2NH2(CH2)2NH3(cdm)3
• Chemical name: diethylenetriammonium carbamoyldicyanomethanide
• Formula: C16 H22 N12 O3
• Calculated formula: C16 H22 N12 O3
• SMILES: [O-]C(N)=C(C#N)C#N.[O-]C(N)=C(C#N)C#N.[O-]C(N)=C(C#N)C#N.[NH3+]CC[NH2+]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: 21.2008 ± 0.001 Å
• b: 14.6416 ± 0.0007 Å
• c: 13.6827 ± 0.0007 Å
• α: 90°
• β: 111.146 ± 0.002°
• γ: 90°
• Cell volume: 3961.3 ± 0.3 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No