Information card for entry 2102835

Structure parameters

• Common name: Guaninium phosphite monohydrate
• Formula: C5 H10 N5 O5 P
• Calculated formula: C5 H10 N5 O5 P
• SMILES: P(=O)(O)[O-].n1c2[nH+]c[nH]c2c(=O)[nH]c1N.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: 4.97 ± 0.0002 Å
• b: 12.7506 ± 0.0007 Å
• c: 15.0499 ± 0.0008 Å
• α: 90°
• β: 92.293 ± 0.004°
• γ: 90°
• Cell volume: 952.96 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No