Information card for entry 4110721

Structure parameters

• Formula: C50 H65 N6 P2 Si6 Ta2
• Calculated formula: C50 H65 N6 P2 Si6 Ta2
• SMILES: C1C[SiH]2N([SiH2]1)[Ta]134N2[Ta]25(c6c(cccc6)[P]4(C[Si](C)(C)N1c1ccccc1)C[Si](C)(C)N3c1ccccc1)N(c1ccccc1)[Si](C[P]5(C[Si](C)(C)N2c1ccccc1)c1ccccc1)(C)C
• 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: 20.58 ± 0.001 Å
• b: 12.4542 ± 0.0007 Å
• c: 21.982 ± 0.001 Å
• α: 90°
• β: 100.08 ± 0.005°
• γ: 90°
• Cell volume: 5547.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No