Information card for entry 4086552

Structure parameters

• Formula: C42.5 H53 Hf N4 P
• Calculated formula: C40 H47 Hf N4 P
• SMILES: [Hf]12([P](c3c(cccc3)CN1c1cc(cc(c1)C)C)(c1c(cccc1)CN2c1cc(cc(c1)C)C)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: 11.336 ± 0.005 Å
• b: 13.39 ± 0.005 Å
• c: 14.599 ± 0.005 Å
• α: 102.302 ± 0.013°
• β: 102.584 ± 0.012°
• γ: 110.23 ± 0.01°
• Cell volume: 1926.1 ± 1.3 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: 0.0259
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No