Information card for entry 4084036

Structure parameters

• Formula: C25 H35 N Zr
• Calculated formula: C25 H35 N Zr
• SMILES: [Zr]123456789%10(C[C]1(=[CH]2[C]13=[CH]4C[C@H]2C[C@@H]1C2(C)C)C)(C1[CH]%10=[CH]5[CH]6=[CH]7[CH]8=[CH]91)C#[N]C(C)(C)C
• Title of publication: Synthesis and Coordination Chemistry of Pentadienyl Ligands Derived from (1R)-(−)-Myrtenal
• Authors of publication: Fecker, Ann Christin; Crăciun, Bogdan-Florin; Freytag, Matthias; Jones, Peter G.; Walter, Marc D.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 14
• Pages of publication: 3792
• a: 9.1213 ± 0.0002 Å
• b: 13.8169 ± 0.0003 Å
• c: 17.936 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2260.44 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No