Information card for entry 4070481

Structure parameters

• Formula: C21 H21 N Zr
• Calculated formula: C21 H21 N Zr
• SMILES: [Zr]123456789%10([cH]%11[cH]1[cH]2[cH]3[cH]4[cH]5[cH]6%11)([cH]1[cH]%10[cH]9[cH]8[cH]71)C#[N]c1c(cccc1C)C
• Title of publication: A New Versatile Approach to Substituted Cyclopentadienyl−Cycloheptatrienyl Complexes of Zirconium (Trozircenes)
• Authors of publication: Glöckner, Andreas; Tamm, Matthias; Arif, Atta M.; Ernst, Richard D.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 24
• Pages of publication: 7041
• a: 10.9094 ± 0.0003 Å
• b: 6.8118 ± 0.0001 Å
• c: 11.5925 ± 0.0003 Å
• α: 90°
• β: 101.755 ± 0.0012°
• γ: 90°
• Cell volume: 843.4 ± 0.03 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No