Information card for entry 4105176

Structure parameters

• Formula: C4 H4 Ca O6
• Calculated formula: C4 H4 Ca O6
• 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: 17.593 ± 0.006 Å
• b: 7.906 ± 0.003 Å
• c: 9.462 ± 0.003 Å
• α: 90°
• β: 121.066 ± 0.005°
• γ: 90°
• Cell volume: 1127.3 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No