Information card for entry 4086736

Structure parameters

• Formula: C26 H40 Zr
• Calculated formula: C26 H40 Zr
• SMILES: [Zr]123456789(CC(=C(C1)C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C
• Title of publication: Reaction of Cp*2Zr(2,3-dimethylbutadiene) with Isonitriles and CO
• Authors of publication: Valadez, Travis N.; Norton, Jack R.; Neary, Michelle C.; Quinlivan, Patrick J.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 18
• Pages of publication: 3163
• a: 8.5133 ± 0.0004 Å
• b: 14.4869 ± 0.0006 Å
• c: 37.9647 ± 0.0017 Å
• α: 90°
• β: 95.479 ± 0.001°
• γ: 90°
• Cell volume: 4660.8 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No