Information card for entry 4086564

Structure parameters

• Formula: C44 H59 Hf N2 O P Si2
• Calculated formula: C44 H59 Hf N2 O P Si2
• SMILES: [Hf]12([P](Cc3c(N1[Si](C)(C)C)cccc3)(Cc1c(N2[Si](C)(C)C)cccc1)c1ccccc1)(Cc1ccccc1)Cc1ccccc1.O(CC)CC
• Title of publication: Closely Related Benzylene-Linked Diamidophosphine Scaffolds and Their Zirconium and Hafnium Complexes: How Small Changes of the Ligand Result in Different Complex Stabilities and Reactivities
• Authors of publication: Batke, Sonja; Sietzen, Malte; Merz, Lukas; Wadepohl, Hubert; Ballmann, Joachim
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 13
• Pages of publication: 2294
• a: 14.1757 ± 0.0002 Å
• b: 16.0067 ± 0.0003 Å
• c: 20.6655 ± 0.0005 Å
• α: 69.808 ± 0.002°
• β: 84.7664 ± 0.0016°
• γ: 85.5702 ± 0.0015°
• Cell volume: 4377.34 ± 0.16 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No