Information card for entry 7208802

Structure parameters

• Common name: Guanidinium Carbamoyldicyanomethanide
• Formula: C5 H8 N6 O
• Calculated formula: C5 H8 N6 O
• SMILES: [O-]C(N)=C(C#N)C#N.[NH2+]=C(N)N
• Title of publication: Nitrile groups as hydrogen-bond acceptors in a donor-rich hydrogen-bonding network
• Authors of publication: Turner, David R.; Edwards, Alison J.; Piltz, Ross O.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6447
• a: 8.8489 ± 0.0007 Å
• b: 4.9807 ± 0.0004 Å
• c: 18.7046 ± 0.0016 Å
• α: 90°
• β: 100.158 ± 0.002°
• γ: 90°
• Cell volume: 811.46 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No