Information card for entry 7708642

Structure parameters

• Chemical name: 1,1-bis(η5-cyclopentadienyl)-2-triethylsilyl-5-trimethylsilyl-1-zirconacyclopenta-2,3-diene
• Formula: C23 H36 Si2 Zr
• Calculated formula: C23 H36 Si2 Zr
• SMILES: [Zr]123456789%10%11([CH]([Si](CC)(CC)CC)=[CH]1[C]2#[C]3[Si](C)(C)C)([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]1[cH]8[cH]%10[cH]%11[cH]91
• Title of publication: Reactions of Five-Membered Zirconacycloalkynes And Zirconacycloallenes with Cp2Zr(H)Cl; Formal Hydrogenation by Metal Hydrides
• Authors of publication: Suzuki, Noriyuki; Ban, Sayaka; Mochizuki, Ayari; Ito, Saki
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 7.55776 ± 0.00009 Å
• b: 23.95 ± 0.0006 Å
• c: 13.75372 ± 0.00017 Å
• α: 90°
• β: 91.5834 ± 0.0012°
• γ: 90°
• Cell volume: 2488.59 ± 0.08 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 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: 0.0833
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2303
• Weighted residual factors for all reflections included in the refinement: 0.2341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No