Information card for entry 4083341

Structure parameters

• Formula: C56 H84 K N4 O8 Ti
• Calculated formula: C56 H84 K N4 O8 Ti
• SMILES: [Ti]123456789(N(=O)=NC(=C2c2ccccc2)c2ccccc2)([c]2([c]1([c]3([c]6([c]72C)C)C)C)C)[c]1([c]4([c]8([c]5(C)[c]91C)C)C)C.[K]1234567[O]8CC[O]4CC[N]47CC[O]6CC[O]1CC[N]5(CC8)CC[O]2CC[O]3CC4.C1COCC1
• Title of publication: Functionalization of Complexed N2O in Bis(pentamethylcyclopentadienyl) Systems of Zirconium and Titanium.
• Authors of publication: Mindiola, Daniel J.; Watson, Lori A.; Meyer, Karsten; Hillhouse, Gregory L.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 11
• Pages of publication: 2760 - 2769
• a: 13.0606 ± 0.0012 Å
• b: 13.7599 ± 0.0013 Å
• c: 15.8547 ± 0.0015 Å
• α: 97.746 ± 0.002°
• β: 104.352 ± 0.002°
• γ: 91.05 ± 0.003°
• Cell volume: 2731.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No