Information card for entry 4086570

Structure parameters

• Formula: C64 H59 N4 P Zr
• Calculated formula: C64 H59 N4 P Zr
• SMILES: [Zr]1234([P](Cc5c(N1c1ccccc1)cccc5)(Cc1c(N2c2ccccc2)cccc1)c1ccccc1)([N](=C3Cc1ccccc1)c1c(cccc1C)C)[N](=C4Cc1ccccc1)c1c(cccc1C)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: 15.3382 ± 0.0003 Å
• b: 13.36 ± 0.0003 Å
• c: 25.6716 ± 0.0005 Å
• α: 90°
• β: 104.95 ± 0.002°
• γ: 90°
• Cell volume: 5082.52 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No