Information card for entry 2311273

Structure parameters

• Common name: magnesium selenate enneahydrate
• Chemical name: hexaaquamagnesium(II) selenate trihydrate
• Formula: H18 Mg O13 Se
• Calculated formula: H18 Mg O13 Se
• SMILES: [Se](=O)(=O)([O-])[O-].[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O
• Title of publication: Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.
• Authors of publication: Fortes, A. Dominic; Alfè, Dario; Hernández, Eduardo R; Gutmann, Matthias J.
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 3
• Pages of publication: 313 - 327
• a: 7.2264 ± 0.0019 Å
• b: 10.487 ± 0.003 Å
• c: 17.33 ± 0.004 Å
• α: 90°
• β: 109.579 ± 0.017°
• γ: 90°
• Cell volume: 1237.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2407
• Weighted residual factors for all reflections included in the refinement: 0.2407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No