Information card for entry 7020092

Structure parameters

• Formula: C20 H29 N Si Zr
• Calculated formula: C20 H29 N Si Zr
• SMILES: [Zr]123456789%10%11([C]([Si](C)(C)C)#[C]1[CH]2=[N]3C(C)(C)C)([cH]1[cH]4[cH]7[cH]5[cH]61)[cH]1[cH]9[cH]8[cH]%10[cH]%111
• Title of publication: Facile formation of five-membered N-heterocyclic zirconacycloallenoids.
• Authors of publication: Podiyanachari, Santhosh Kumar; Fröhlich, Roland; Daniliuc, Constantin G.; Petersen, Jeffrey L.; Kehr, Gerald; Erker, Gerhard; Suzuki, Noriyuki; Yuasa, Shin; Hagimori, Keita; Inoue, Shota; Asada, Takumi; Takemoto, Takahiko; Masuyama, Yoshiro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 35
• Pages of publication: 10811 - 10816
• a: 9.0492 ± 0.0002 Å
• b: 14.0508 ± 0.0004 Å
• c: 15.8272 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2012.4 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No