Information card for entry 7110213

Structure parameters

• Formula: C22 H50 N8 Sc2
• Calculated formula: C22 H50 N8 Sc2
• SMILES: [Sc]1234([H][Sc]567([N]82CC[N]3(CCN4CC[N]1(CC8)C)C)N1CC[N]6(CCN7CC[N]5(CC1)C)C)CC
• 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: 14.1746 ± 0.0009 Å
• b: 11.2268 ± 0.0007 Å
• c: 17.1826 ± 0.001 Å
• α: 90°
• β: 90.8428 ± 0.001°
• γ: 90°
• Cell volume: 2734.1 ± 0.3 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: 0.0542
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No