Information card for entry 4071212

Structure parameters

• Formula: C54 H84 Si8 Zr2
• Calculated formula: C54 H84 Si8 Zr2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Zr]167892345([cH]2[cH]6[cH]1[c]9([cH]72)[Zr]12345679([cH]%10[cH]1[cH]2[cH]3[cH]4%10)([cH]1[c]89[cH]7[cH]6[cH]51)C(=C\[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)\c1ccccc1)/C(=C/[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)c1ccccc1
• 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: 16.088 ± 0.003 Å
• b: 10.731 ± 0.002 Å
• c: 17.823 ± 0.004 Å
• α: 90°
• β: 105.34 ± 0.03°
• γ: 90°
• Cell volume: 2967.3 ± 1.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No