Information card for entry 4071219

Structure parameters

• Formula: C54 H66 Si6 Zr
• Calculated formula: C54 H66 Si6 Zr
• SMILES: [Zr]123456789([cH]%10[cH]4[cH]3[cH]2[cH]1%10)([cH]1[cH]8[cH]7[cH]6[cH]51)C(=C(C(=C9[Si]([Si](C)(C)C)([Si](C)(C)C)C#Cc1ccccc1)c1ccccc1)c1ccccc1)[Si]([Si](C)(C)C)([Si](C)(C)C)C#Cc1ccccc1
• Title of publication: Group 4 Metallocene Complexes of Tris(trimethylsilyl)silylacetylene and Related Alkynes
• Authors of publication: Zirngast, Michaela; Marschner, Christoph; Baumgartner, Judith
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 2570
• a: 19.039 ± 0.004 Å
• b: 9.6121 ± 0.0019 Å
• c: 30.102 ± 0.006 Å
• α: 90°
• β: 93.73 ± 0.03°
• γ: 90°
• Cell volume: 5497.1 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1206
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No