Information card for entry 4084031

Structure parameters

• Formula: C25 H28 Zr
• Calculated formula: C25 H28 Zr
• SMILES: [Zr]123456789%10([CH2]=[C]1(C2[C]13=[CH]4C[C@H]2C[C@@H]1C2(C)C)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]8[cH]9[cH]%101
• 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: 6.5559 ± 0.0002 Å
• b: 18.9486 ± 0.0005 Å
• c: 15.7614 ± 0.0004 Å
• α: 90°
• β: 90.924 ± 0.003°
• γ: 90°
• Cell volume: 1957.71 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No