Information card for entry 2015269

Structure parameters

• Common name: strontium ibuprofenate hydrate
• Chemical name: poly[diaquabis[μ-2-(4-isobutylphenyl)propionato]strontium(II)]
• Formula: C26 H38 O6 Sr
• Calculated formula: C26 H38 O6 Sr
• SMILES: [Sr]1([OH2])([OH2])([O]2C(=[O]1)[C@H](c1ccc(cc1)CC(C)C)C)[O]1C([C@H](c3ccc(cc3)CC(C)C)C)=[O][Sr]123([OH2])([OH2])(OC(=[O]3)[C@@H](c1ccc(cc1)CC(C)C)C)OC([C@@H](c1ccc(cc1)CC(C)C)C)=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: 7.9116 ± 0.0007 Å
• b: 10.487 ± 0.001 Å
• c: 18.2493 ± 0.0017 Å
• α: 86.088 ± 0.002°
• β: 79.784 ± 0.002°
• γ: 70.605 ± 0.002°
• Cell volume: 1405.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes