Information card for entry 4066067

Structure parameters

• Common name: 3a
• Formula: C34 H61 N2 O Sc Si3
• Calculated formula: C34 H61 N2 O Sc Si3
• SMILES: [Sc]1([O]2CCCC2)(N(CC(=[N]1c1c(cccc1C)C)C[Si](C)(C)C)c1c(cccc1C)C)(C[Si](C)(C)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: 40.5881 ± 0.0007 Å
• b: 11.1135 ± 0.0002 Å
• c: 17.4976 ± 0.0004 Å
• α: 90°
• β: 99.507 ± 0.001°
• γ: 90°
• Cell volume: 7784.3 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.34
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No