Information card for entry 7110212

Structure parameters

• Formula: C66 H152 N24 Sc6
• Calculated formula: C66 H152 N24 Sc6
• Title of publication: An ion pair scandium hydride supported by a dianionic (NNNN)-type macrocycle ligand
• Authors of publication: Peng Cui; Thomas P. Spaniol; Laurent Maron; Jun Okuda
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 424
• a: 18.0667 ± 0.0009 Å
• b: 19.2883 ± 0.001 Å
• c: 28.4424 ± 0.0011 Å
• α: 90°
• β: 125.387 ± 0.002°
• γ: 90°
• Cell volume: 8080.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No