Information card for entry 2015270

Structure parameters

• Common name: Strontium malonate sesquihydrate
• Chemical name: Poly[μ-aqua-diaquadi-μ-malonato-distrontium(II)]
• Formula: C3 H5 O5.5 Sr
• Calculated formula: C3 H5 O5.5 Sr
• SMILES: C([O-])(=O)CC(=O)[O-].[Sr+2].O.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: 14.3345 ± 0.0009 Å
• b: 7.3458 ± 0.0005 Å
• c: 11.5075 ± 0.0007 Å
• α: 90°
• β: 106.71 ± 0.001°
• γ: 90°
• Cell volume: 1160.55 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0169
• Residual factor for significantly intense reflections: 0.0158
• Weighted residual factors for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.0413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes