Information card for entry 4086569

Structure parameters

• Formula: C77 H82 N4 P2 Zr
• Calculated formula: C77 H82 N4 P2 Zr
• SMILES: [Zr]1234([P](c5c(cccc5)CN1c1cc(cc(c1)C)C)(c1c(cccc1)CN2c1cc(cc(c1)C)C)c1ccccc1)[P](c1c(cccc1)CN3c1cc(cc(c1)C)C)(c1c(cccc1)CN4c1cc(cc(c1)C)C)c1ccccc1.CCCCC
• 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: 20.2073 ± 0.0007 Å
• b: 14.3395 ± 0.0004 Å
• c: 23.1834 ± 0.0007 Å
• α: 90°
• β: 107.08 ± 0.004°
• γ: 90°
• Cell volume: 6421.4 ± 0.4 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.0965
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No