Information card for entry 4110718

Structure parameters

• Formula: C54 H72 N6 O0 P2 Si5 Ta2
• Calculated formula: C58 H67 N6 O P2 Si5 Ta2
• SMILES: [Ta]1234([Ta]56([P](C[Si](C)(N6c6ccccc6)C)(C[Si](N5c5ccccc5)(C)C)c5ccccc5)[N]1=[N]4[SiH2]c1ccccc1)[P](C[Si](N3c1ccccc1)(C)C)(c1ccccc1)C[Si](N2c1ccccc1)(C)C.C1COCC1
• Title of publication: Substituent Effects in the Hydrosilylation of Coordinated Dinitrogen in a Ditantalum Complex: Cleavage and Functionalization of N2
• Authors of publication: Bruce A. MacKay; Rui F. Munha; Michael D. Fryzuk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 9472 - 9483
• a: 14.825 ± 0.006 Å
• b: 29.26 ± 0.03 Å
• c: 15.831 ± 0.008 Å
• α: 90°
• β: 95.262 ± 0.013°
• γ: 90°
• Cell volume: 6838 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0865
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No