Information card for entry 4110716

Structure parameters

• Formula: C59 H80 N6 P2 Si5 Ta2
• Calculated formula: C59 H80 N6 P2 Si5 Ta2
• SMILES: C(CCC)[SiH2]N1[TaH]23(N=[Ta]451N(c1ccccc1)[Si](C[P]5(C[Si](C)(C)N4c1ccccc1)c1ccccc1)(C)C)N(c1ccccc1)[Si](C[P]3(C[Si](C)(C)N2c1ccccc1)c1ccccc1)(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: 11.769 ± 0.002 Å
• b: 13.674 ± 0.002 Å
• c: 22.111 ± 0.004 Å
• α: 95.92 ± 0.01°
• β: 103.3 ± 0.01°
• γ: 111.592 ± 0.009°
• Cell volume: 3149.8 ± 1 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: 0.1174
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No