Information card for entry 4116773

Structure parameters

• Common name: Compound 3
• Formula: C32 H42 Co N3 O4 Si4 Ti
• Calculated formula: C32 H42 Co N3 O4 Si4 Ti
• SMILES: [Ti]12([Co](C#[O])(C#[O])(C#[O])C#[O])N([Si]([Si]([Si](N1c1ccc(cc1)C)(C)C)([Si](N2c1ccc(cc1)C)(C)C)C)(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: 13.1803 ± 0.0011 Å
• b: 14.4195 ± 0.0014 Å
• c: 21.488 ± 0.002 Å
• α: 90°
• β: 107.501 ± 0.006°
• γ: 90°
• Cell volume: 3894.8 ± 0.6 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.1268
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.1292
• Weighted residual factors for significantly intense reflections: 0.0945
• Goodness-of-fit parameter for all reflections: 0.999
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No