Information card for entry 4086550

Structure parameters

• Formula: C36 H39 N4 P Zr
• Calculated formula: C36 H39 N4 P Zr
• SMILES: [Zr]12([P](Cc3c(N1c1ccccc1)cccc3)(Cc1c(N2c2ccccc2)cccc1)c1ccccc1)(N(C)C)N(C)C
• 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: 8.975 ± 0.004 Å
• b: 11.713 ± 0.005 Å
• c: 16.176 ± 0.006 Å
• α: 81.466 ± 0.014°
• β: 89.451 ± 0.006°
• γ: 70.647 ± 0.008°
• Cell volume: 1585.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No