Information card for entry 4086734

Structure parameters

• Formula: C28 H40 O2 Zr
• Calculated formula: C28 H40 O2 Zr
• SMILES: [Zr]123456789(OC%10=C(O1)CC(=C(C%10)C)C)([c]1([c]7([c]6([c]5([c]41C)C)C)C)C)[c]1([c]2([c]3([c]9([c]81C)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: 9.4695 ± 0.0004 Å
• b: 14.8858 ± 0.0006 Å
• c: 18.8709 ± 0.0007 Å
• α: 102.455 ± 0.001°
• β: 103.796 ± 0.001°
• γ: 97.575 ± 0.001°
• Cell volume: 2474.98 ± 0.17 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: 0.0416
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No