Information card for entry 2015271

Structure parameters

• Common name: Strontium diascorbate dihydrate
• Chemical name: catena-Poly[[diaqua(ascorbato)strontium(II)]-μ-ascorbato]
• Formula: C12 H18 O14 Sr
• Calculated formula: C12 H18 O14 Sr
• SMILES: [Sr]123([OH2])([OH2])([OH][C@H]([C@H]4OC(=O)C(O)=C4[O-])C[OH]1)[OH][C@@H](C[OH]2)[C@H]1OC(C(O)=C1O3)=[O][Sr]123([OH2])([OH2])([OH][C@H]([C@H]4OC(=O)C(O)=C4[O-])C[OH]1)[OH][C@@H](C[OH]2)[C@H]1OC(C(O)=C1O3)=O
• Title of publication: Strontium diibuprofenate dihydrate, strontium malonate sesquihydrate, strontium diascorbate dihydrate and strontium 2-oxidobenzoate hydrate at 120K
• Authors of publication: Kenny Stahl; Jens E.T. Andersen; Stephan Christgau
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m144 - m149
• a: 6.4358 ± 0.0005 Å
• b: 16.104 ± 0.0013 Å
• c: 8.3646 ± 0.0007 Å
• α: 90°
• β: 107.696 ± 0.001°
• γ: 90°
• Cell volume: 825.9 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes