Information card for entry 4110719

Structure parameters

• Formula: C60 H72 N6 P2 Si6 Ta2
• Calculated formula: C60 H72 N6 P2 Si6 Ta2
• SMILES: c1(ccccc1)[SiH2]N1[Ta]23N([SiH](c4ccccc4)N(c4ccccc4)[Si](C[P]3(C[Si](C)(C)N2c2ccccc2)c2ccccc2)(C)C)[Ta]231N(c1ccccc1)[Si](C)(C)C[P]3(C[Si](C)(C)N2c1ccccc1)c1ccccc1
• 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: 12.8753 ± 0.0008 Å
• b: 22.779 ± 0.001 Å
• c: 21.855 ± 0.002 Å
• α: 90°
• β: 92.748 ± 0.006°
• γ: 90°
• Cell volume: 6402.4 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No