Information card for entry 4072612

Structure parameters

• Formula: C16 H18 Si Zr
• Calculated formula: C16 H18 Si Zr
• SMILES: [Zr]123456789%10%11%12(C[C]1#[C]2C3)[c]1([Si]([c]2%11[cH]8[cH]%12[cH]9[cH]%102)(C)C)[cH]4[cH]7[cH]5[cH]61
• Title of publication: Synthesis ofansa-Dimethylsilanediyl−dicyclopentadienyl− zirconacyclopent-3-yne, Me2Si(η5-C5H4)2Zr(η4-H2C4H2), and Its Reactions with Ni(0) and B(C6F5)3†
• Authors of publication: Beweries, Torsten; Bach, Marc A.; Burlakov, Vladimir V.; Arndt, Perdita; Baumann, Wolfgang; Spannenberg, Anke; Rosenthal, Uwe
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 241
• a: 20.4537 ± 0.001 Å
• b: 6.9281 ± 0.0004 Å
• c: 21.02 ± 0.0011 Å
• α: 90°
• β: 94.416 ± 0.004°
• γ: 90°
• Cell volume: 2969.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0533
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No