Information card for entry 4086730

Structure parameters

• Formula: C40.5 H59 N Zr
• Calculated formula: C37 H55 N Zr
• SMILES: [Zr]123456789%10([N](=C1CC(=C(C2)C)C)C12CC%11CC(C1)CC(C2)C%11)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)[c]1([c]7([c]%10([c]8([c]91C)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: 9.9539 ± 0.0004 Å
• b: 10.2631 ± 0.0004 Å
• c: 17.0973 ± 0.0007 Å
• α: 93.234 ± 0.001°
• β: 100.79 ± 0.001°
• γ: 97.676 ± 0.001°
• Cell volume: 1694.41 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No