Information card for entry 7110214

Structure parameters

• Formula: C120 H243 N36 O3 S3 Sc9
• Calculated formula: C120 H243 N36 O3 S3 Sc9
• 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: 19.2442 ± 0.0017 Å
• b: 19.2442 ± 0.0017 Å
• c: 21.4089 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6866.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No