Information card for entry 2015563

Structure parameters

• Common name: strontium hydrogen l-malate hexahydrate
• Chemical name: Strontium bis(hydrogen L-malate) hexahydrate
• Formula: C8 H22 O16 Sr
• Calculated formula: C8 H22 O16 Sr
• SMILES: [Sr]12(OC(=O)[C@@H]([OH]1)CC(=O)O)(OC(=O)[C@@H]([OH]2)CC(=O)O)([OH2])([OH2])([OH2])[OH2].O.O
• Title of publication: Supramolecular structure and second harmonic generation in strontium bis(hydrogen <small>L</small>-malate) hexahydrate
• Authors of publication: Matos Gomes, E.; Rodrigues, V. H.; Costa, M.M.R.R.; Nogueira, E.; Belsley, M. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m416 - m418
• a: 7.166 ± 0.003 Å
• b: 15.365 ± 0.005 Å
• c: 15.818 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1741.7 ± 1.1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes