Information card for entry 2015488

Structure parameters

• Common name: guanine
• Chemical name: 2-amino-1,7-dihydro-6H-purin-6-one
• Formula: C5 H5 N5 O
• Calculated formula: C5 H5 N5 O
• SMILES: [nH]1c(N)nc2c(c1=O)[nH]cn2
• Title of publication: Anhydrous guanine: a synchrotron study
• Authors of publication: Guille, Kathy; Clegg, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o515 - o517
• a: 3.553 ± 0.0016 Å
• b: 9.693 ± 0.004 Å
• c: 16.345 ± 0.007 Å
• α: 90°
• β: 95.748 ± 0.006°
• γ: 90°
• Cell volume: 560.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0753
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.6712 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes