Information card for entry 2208949

Structure parameters

• Common name: Isoguanine dihydrochloride dihydrate
• Chemical name: 6-amino-2-oxo-1,2-dihydro-9H-purine-3,7-diium dichloride dihydrate
• Formula: C5 H11 Cl2 N5 O3
• Calculated formula: C5 H11 Cl2 N5 O3
• SMILES: [Cl-].[Cl-].O.O=C1[NH+]=C(N)c2[nH]c[nH+]c2N1.O
• Title of publication: Isoguanine dihydrochloride dihydrate
• Authors of publication: Bats, Jan W.; Nasiri, Hamid Reza; Schwalbe, Harald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o2040 - o2042
• a: 19.896 ± 0.003 Å
• b: 9.12 ± 0.003 Å
• c: 13.077 ± 0.003 Å
• α: 90°
• β: 117.713 ± 0.016°
• γ: 90°
• Cell volume: 2100.6 ± 1 ų
• Cell temperature: 154 ± 2 K
• Ambient diffraction temperature: 154 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes