Information card for entry 4105177

Structure parameters

• Formula: C4 H12 Ca O10
• Calculated formula: C4 H12 Ca O10
• 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: 6.2584 ± 0.0015 Å
• b: 8.251 ± 0.002 Å
• c: 10.448 ± 0.003 Å
• α: 94.887 ± 0.006°
• β: 105.914 ± 0.006°
• γ: 107.662 ± 0.005°
• Cell volume: 486 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0746
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No