Information card for entry 4086733

Structure parameters

• Formula: C32 H49 N O Zr
• Calculated formula: C32 H49 N O Zr
• SMILES: [Zr]12345678(=C[N]1C(C)(C)C)(OC1=CC(=C(C1)C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[c]1([c]8([c]7([c]6([c]1C)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: 12.101 ± 0.003 Å
• b: 18.466 ± 0.004 Å
• c: 13.14 ± 0.003 Å
• α: 90°
• β: 93.447 ± 0.003°
• γ: 90°
• Cell volume: 2930.9 ± 1.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No