Information card for entry 4086729

Structure parameters

• Formula: C31 H49 N Zr
• Calculated formula: C31 H49 N Zr
• SMILES: [Zr]123456789%10([N](=C1CC(=C(C2)C)C)C(C)(C)C)([c]1([c]3([c]4([c]7([c]81C)C)C)C)C)[c]1([c]9([c]%10([c]5([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: 15.033 ± 0.002 Å
• b: 14.892 ± 0.002 Å
• c: 25.247 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5652.1 ± 1.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No