Information card for entry 4110717

Structure parameters

• Formula: C63 H87 N6 P2 Si6 Ta2
• Calculated formula: C63 H87 N6 P2 Si6 Ta2
• SMILES: C(CCC)[SiH2]N1[SiH](CCCC)N2[Ta]341N(c1ccccc1)[Si](C[P]4(c1c(cccc1)[Ta]142N(c2ccccc2)[Si](C[P]4(C[Si](C)(C)N1c1ccccc1)c1ccccc1)(C)C)C[Si](C)(C)N3c1ccccc1)(C)C.c1(ccccc1)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: 12.569 ± 0.001 Å
• b: 21.945 ± 0.002 Å
• c: 26.24 ± 0.002 Å
• α: 90°
• β: 100.075 ± 0.006°
• γ: 90°
• Cell volume: 7126.1 ± 1 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: 0.0986
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No