Information card for entry 4086571

Structure parameters

• Formula: C49 H58 Hf N3 P Si2
• Calculated formula: C49 H58 Hf N3 P Si2
• SMILES: [Hf]123(N([Si](C)(C)C)c4c(C[P]3(Cc3c(N1[Si](C)(C)C)cccc3)c1ccccc1)cccc4)([N](=C2Cc1ccccc1)c1c(cccc1C)C)Cc1ccccc1
• 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: 11.21305 ± 0.00009 Å
• b: 17.74642 ± 0.00013 Å
• c: 22.97468 ± 0.00019 Å
• α: 98.1474 ± 0.0006°
• β: 91.2024 ± 0.0007°
• γ: 98.6327 ± 0.0006°
• Cell volume: 4470.18 ± 0.06 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.0267
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No