Information card for entry 4105178

Structure parameters

• Formula: C4 H4 Ca O6
• Calculated formula: C4 H4 Ca O6
• SMILES: C(=O)([C@H](O)[C@H](C(=O)[O-])O)[O-].[Ca+2]
• Title of publication: Phase Selection and Energetics in Chiral Alkaline Earth Tartrates and Their Racemic and Meso Analogues: Synthetic, Structural, Computational, and Calorimetric Studies
• Authors of publication: Leah N. Appelhans; Monica Kosa; A. V. Radha; Petra Simoncic; Alexandra Navrotsky; Michele Parrinello; Anthony K. Cheetham
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15375 - 15386
• a: 7.6418 ± 0.001 Å
• b: 9.9656 ± 0.0013 Å
• c: 7.2395 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 551.33 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No