Information card for entry 4124253

Structure parameters

• Formula: C38 H55 Cl N2 Ti
• Calculated formula: C38 H55 Cl N2 Ti
• SMILES: [Ti]123456(Cl)([N](=[CH]2C2C(=[N]1C17CC8CC(C1)CC(C7)C8)CC(=C2C)C)C12CC7CC(C1)CC(C2)C7)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• Title of publication: Reaction of Cp*(Cl)M(Diene) (M = Ti, Hf) with Isonitriles.
• Authors of publication: Valadez, Travis N.; Norton, Jack R.; Neary, Michelle C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 32
• Pages of publication: 10152 - 10155
• a: 22.398 ± 0.01 Å
• b: 14.93 ± 0.006 Å
• c: 22.677 ± 0.01 Å
• α: 90°
• β: 117.472 ± 0.006°
• γ: 90°
• Cell volume: 6728 ± 5 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: 0.1883
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.2524
• Weighted residual factors for all reflections included in the refinement: 0.3226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No