Information card for entry 4066068

Structure parameters

• Common name: 5c
• Formula: C36 H65 N2 O2 Sc Si3
• Calculated formula: C36 H65 N2 O2 Sc Si3
• SMILES: [Sc]1([O]2CCCC2)([O]2CCCC2)(N([C@@H]([C@H](N1c1ccc(cc1)C)C[Si](C)(C)C)C[Si](C)(C)C)c1ccc(cc1)C)C[Si](C)(C)C.[Sc]1([O]2CCCC2)([O]2CCCC2)(N([C@H]([C@@H](N1c1ccc(cc1)C)C[Si](C)(C)C)C[Si](C)(C)C)c1ccc(cc1)C)C[Si](C)(C)C
• Title of publication: Intramolecular Alkylation of α-Diimine Ligands Giving Amido—Imino and Diamido Scandium and Yttrium Complexes as Catalysts for Intramolecular Hydroamination/Cyclization
• Authors of publication: Kaneko, Hiroshi; Tsurugi, Hayato; Panda, Tarun K.; Mashima, Kazushi
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 15
• Pages of publication: 3463
• a: 13.5092 ± 0.0005 Å
• b: 19.0786 ± 0.0007 Å
• c: 16.2136 ± 0.0006 Å
• α: 90°
• β: 91.743 ± 0.001°
• γ: 90°
• Cell volume: 4176.9 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No