Information card for entry 2102836

Structure parameters

• Common name: Guaninium phosphite bihydrate
• Formula: C5 H12 N5 O6 P
• Calculated formula: C5 H12 N5 O6 P
• SMILES: O.O.P(=O)([O-])O.[nH]1c(=O)c2c(nc1N)[nH]c[nH+]2
• 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: 4.6812 ± 0.0004 Å
• b: 24.0561 ± 0.0015 Å
• c: 9.5186 ± 0.0007 Å
• α: 90°
• β: 99.773 ± 0.007°
• γ: 90°
• Cell volume: 1056.35 ± 0.14 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: 0.0428
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No