Information card for entry 4121960

Structure parameters

• Formula: C24 H6 N3 O18 Sc2
• Calculated formula: C24 H6 N3 O18 Sc2
• 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: 8.6111 ± 0.0003 Å
• b: 34.26 ± 0.004 Å
• c: 10.9614 ± 0.0004 Å
• α: 90°
• β: 109.949 ± 0.002°
• γ: 90°
• Cell volume: 3039.8 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 27000 kPa
• Number of distinct elements: 5
• 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: 0.3238
• Residual factor for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections: 0.1352
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3479
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No