Information card for entry 2013379

Structure parameters

• Chemical name: 1-Carbamoylguanidinium methylphosphonate hydrate
• Formula: C3 H13 N4 O5 P
• Calculated formula: C3 H13 N4 O5 P
• SMILES: P(=O)(O)([O-])C.O.O=C(N)NC(=[NH2+])N
• Title of publication: Hydrogen bonding in 1-carbamoylguanidinium methylphosphonate monohydrate
• Authors of publication: Brauer, David J.; Kottsieper, Konstantin W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o244 - o246
• a: 11.9081 ± 0.0018 Å
• b: 6.4458 ± 0.0007 Å
• c: 13.996 ± 0.003 Å
• α: 90°
• β: 111.44 ± 0.016°
• γ: 90°
• Cell volume: 1000 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes