Information card for entry 4121944

Structure parameters

• Formula: C12 H6 O6 Sc
• Calculated formula: C12 H6 O6 Sc
• Title of publication: Stabilization of Scandium Terephthalate MOFs against Reversible Amorphization and Structural Phase Transition by Guest Uptake at Extreme Pressure.
• Authors of publication: Graham, Alexander J.; Banu, Ana-Maria; Düren, Tina; Greenaway, Alex; McKellar, Scott C.; Mowat, John P. S.; Ward, Kenneth; Wright, Paul A.; Moggach, Stephen A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 24
• Pages of publication: 8606 - 8613
• a: 8.744 ± 0.003 Å
• b: 20.762 ± 0.006 Å
• c: 34.408 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6247 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9402
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No