Information card for entry 2240464

Structure parameters

• Chemical name: tetraaquabis(1,3-dimethyl-2,6-dioxo-3,7-dihydro-1<i>H</i>-purin-9-ido)magnesium(II)
• Formula: C14 H22 Mg N8 O8
• Calculated formula: C14 H22 Mg N8 O8
• SMILES: CN1C(=O)N(C)c2c(C1=O)n(cn2)[Mg]([OH2])([OH2])([OH2])([OH2])n1c2c(nc1)N(C)C(=O)N(C)C2=O
• Title of publication: Crystal structure of tetraaquabis(1,3-dimethyl-2,6-dioxo-3,7-dihydro-1<i>H</i>-purin-9-ido)magnesium
• Authors of publication: Shi, Yabin; Lou, Benyong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: 321 - 323
• a: 7.694 ± 0.004 Å
• b: 13.399 ± 0.007 Å
• c: 9.739 ± 0.005 Å
• α: 90°
• β: 105.169 ± 0.009°
• γ: 90°
• Cell volume: 969 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes