Information card for entry 4086732

Structure parameters

• Formula: C30 H47 N Zr
• Calculated formula: C30 H47 N Zr
• SMILES: [Zr]123456789%10([N](=C1CC(=C(C2)C)C)C(C)C)([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)[c]1([c]7([c]8([c]9([c]%101C)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: 11.0833 ± 0.0008 Å
• b: 15.668 ± 0.0012 Å
• c: 15.4308 ± 0.0012 Å
• α: 90°
• β: 92.605 ± 0.001°
• γ: 90°
• Cell volume: 2676.8 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No