Information card for entry 2102837

Structure parameters

• Common name: Guaninium phosphate monohydrate
• Formula: C5 H10 N5 O6 P
• Calculated formula: C5 H10 N5 O6 P
• SMILES: O=c1[nH]c(N)nc2[nH+]c[nH]c12.P(=O)(O)([O-])O.O
• Title of publication: Tautomerism and hydrogen bonding in guaninium phosphite and guaninium phosphate salts
• Authors of publication: Bendeif, El-Eulmi; Dahaoui, Slimane; Benali-Cherif, Nourredine; Lecomte, Claude
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: 448 - 458
• a: 4.5414 ± 0.0003 Å
• b: 12.5774 ± 0.0006 Å
• c: 18.1485 ± 0.0009 Å
• α: 90°
• β: 93.689 ± 0.005°
• γ: 90°
• Cell volume: 1034.48 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No