Information card for entry 2015867

Structure parameters

• Chemical name: 1-phenylbiguanidium 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate monohydrate
• Formula: C12 H16 N8 O6
• Calculated formula: C12 H16 N8 O6
• SMILES: O=C1NC([O-])=C(N(=O)=O)C(=O)N1.N(c1ccccc1)C(=NC(N)=[NH2+])N.O
• Title of publication: The 1:1 cocrystals of the proton-transfer compound dilituric acid‒phenylbiguanide monohydrate
• Authors of publication: Gustavo Portalone; Marcello Colapietro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o181 - o184
• a: 11.387 ± 0.002 Å
• b: 12.135 ± 0.003 Å
• c: 13.804 ± 0.003 Å
• α: 97.48 ± 0.03°
• β: 106.37 ± 0.03°
• γ: 116.39 ± 0.04°
• Cell volume: 1565.3 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0672
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.710689 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes