Information card for entry 4506106

Structure parameters

• Formula: C14 H8 Ca O6 S
• Calculated formula: C14 H8 Ca O6 S
• Title of publication: A Calcium Coordination Framework Having Permanent Porosity and High CO2/N2Selectivity
• Authors of publication: Banerjee, Debasis; Zhang, Zhijuan; Plonka, Anna M.; Li, Jing; Parise, John B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2162
• a: 11.8783 ± 0.0005 Å
• b: 5.5485 ± 0.0002 Å
• c: 22.7982 ± 0.0008 Å
• α: 90°
• β: 101.535 ± 0.004°
• γ: 90°
• Cell volume: 1472.21 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No