Information card for entry 4110722

Structure parameters

• Formula: C55 H72 N6 P2 Si5 Ta2
• Calculated formula: C55 H72 N6 P2 Si5 Ta2
• SMILES: c1(ccccc1)[SiH](C)N1[Ta]23(=N[TaH]451N(c1ccccc1)[Si](C[P]5(c1ccccc1)C[Si](C)(C)N4c1ccccc1)(C)C)N(c1ccccc1)[Si](C)(C)C[P]3(c1ccccc1)C[Si](C)(C)N2c1ccccc1
• 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: 12.0192 ± 0.0011 Å
• b: 12.6626 ± 0.001 Å
• c: 20.0047 ± 0.0015 Å
• α: 99.617 ± 0.003°
• β: 95.079 ± 0.004°
• γ: 99.602 ± 0.004°
• Cell volume: 2938.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No