Information card for entry 7020091

Structure parameters

• Formula: C15 H20 Cl N Zr
• Calculated formula: C15 H20 Cl N Zr
• SMILES: [Zr]123456789([N](=C9)C(C)(C)C)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81.[Cl-]
• 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: 7.7027 ± 0.0001 Å
• b: 16.6435 ± 0.0003 Å
• c: 12.4812 ± 0.0002 Å
• α: 90°
• β: 104.966 ± 0.001°
• γ: 90°
• Cell volume: 1545.81 ± 0.04 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0247
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No