Information card for entry 4085160

Structure parameters

• Formula: C32 H48 N P Si Zr
• Calculated formula: C32 H48 N P Si Zr
• SMILES: [Zr]123456789%10(C([Si](N(C)C)(C)C)[C]1(=[CH]2[C]13=[CH]4C[C@H]2C[C@@H]1C2(C)C)c1ccccc1)([CH]1=[CH]5[CH]6=[CH]7[CH]8=[CH]9C%101)[P](C)(C)C
• Title of publication: Synthesis and Characterization of N-Donor-Functionalized Enantiomerically Pure Pentadienyl Ligands Derived from (1R)-(−)-Myrtenal
• Authors of publication: Fecker, Ann Christin; Crăciun, Bogdan-Florin; Schweyen, Peter; Freytag, Matthias; Jones, Peter G.; Walter, Marc D.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 146
• a: 9.0279 ± 0.0004 Å
• b: 11.6831 ± 0.0006 Å
• c: 29.8354 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3146.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No