Information card for entry 7106667

Structure parameters

• Formula: C27 H31 N O22 Sc3
• Calculated formula: C192 H96 O144 Sc24
• Title of publication: Highly Porous and Robust Scandium-based Metal-Organic Frameworks for Hydrogen Storage
• Authors of publication: Ilich A. Ibarra; Sihai Yang; Xiang Lin; Alexander J. Blake; Pierre J. Rizkallah; Harriott Nowell; David R. Allan; Neil R. Champness; Peter Hubberstey; Martin Schroder
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8304
• a: 15.352 ± 0.002 Å
• b: 12.385 ± 0.001 Å
• c: 46.027 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8751 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 24
• Hermann-Mauguin space group symbol: I 21 21 21
• Hall space group symbol: I 2b 2c
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 0.69
• Diffraction radiation wavelength: 0.6893 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No