Information card for entry 4116775

Structure parameters

• Common name: Compound 6a
• Formula: C49 H57 Co N3 O3 P Si4 Zr
• Calculated formula: C49 H57 Co N3 O3 P Si4 Zr
• SMILES: C[Si]12[Si](C)(C)N([Zr]([Co]([P](c3ccccc3)(c3ccccc3)c3ccccc3)(C#[O])(C#[O])C#[O])(N(c3ccc(cc3)C)[Si]1(C)C)N(c1ccc(cc1)C)[Si]2(C)C)c1ccc(cc1)C
• Title of publication: Unsupported Ti-Co and Zr-Co Bonds in Heterobimetallic Complexes: A Theoretical Description of Metal-Metal Bond Polarity
• Authors of publication: Georg Jansen; Martin Schubart; Bernd Findeis; Lutz H. Gade; Ian J. Scowen; Mary McPartlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 7239 - 7251
• a: 22.013 ± 0.002 Å
• b: 22.013 ± 0.002 Å
• c: 22.013 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10666.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.1085
• Weighted residual factors for significantly intense reflections: 0.0847
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for significantly intense reflections: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No