Information card for entry 2005551

Structure parameters

• Chemical name: Tetraaqua(orotato)magnesium(II) Hydrate
• Formula: C5 H12 Mg N2 O9
• Calculated formula: C5 H12 Mg N2 O9
• SMILES: [Mg]1(N2C(=O)NC(=O)C=C2C(O1)=O)([OH2])([OH2])([OH2])[OH2].O
• Title of publication: Triclinic Form of Tetraaqua(orotato-<i>N</i>,<i>O</i>)magnesium(II) Hydrate at 153K
• Authors of publication: Mutikainen, I.; Hämäläinen, R.; Klinga, M.; Orama, O.; Turpeinen, U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2480 - 2482
• a: 7.135 ± 0.001 Å
• b: 8.338 ± 0.002 Å
• c: 10.089 ± 0.002 Å
• α: 80.53 ± 0.03°
• β: 71.16 ± 0.03°
• γ: 67.56 ± 0.03°
• Cell volume: 524.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.0855
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No