Information card for entry 2240607

Structure parameters

• Common name: calcium levulinate dihydrate
• Chemical name: <i>catena</i>-Poly[[diaquacalcium]-bis(μ~2~-4-oxobutanoato)]
• Formula: C10 H18 Ca O8
• Calculated formula: C10 H18 Ca O8
• SMILES: C(=O)(CCC(=O)C)[O-].O.[Ca+2].C(=O)(CCC(=O)C)[O-].O
• Title of publication: Crystal structure of a polymeric calcium levulinate dihydrate: <i>catena</i>-poly[[diaquacalcium]-bis(μ~2~-4-oxobutanoato)]
• Authors of publication: Amarasekara, Ananda S.; Sterling-Wells, Dominique T.; Ordonez, Carlos; Ohoueu, Marie-Josiane; Fonari, Marina S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 494 - 497
• a: 17.644 ± 0.003 Å
• b: 9.9627 ± 0.0019 Å
• c: 7.816 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1373.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes