Information card for entry 4084035

Structure parameters

• Formula: C22 H33 P Zr
• Calculated formula: C22 H33 P Zr
• SMILES: [Zr]123456789(C[CH]1=[CH]2[C]13=CC[C@H]2C[C@@H]1C2(C)C)([cH]1[cH]5[cH]6[cH]7[cH]8[cH]9[cH]41)[P](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: 8.12222 ± 0.0001 Å
• b: 8.12652 ± 0.0001 Å
• c: 15.8261 ± 0.0002 Å
• α: 90.5804 ± 0.0011°
• β: 92.7095 ± 0.0011°
• γ: 105.581 ± 0.0011°
• Cell volume: 1004.81 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No