Information card for entry 4086553

Structure parameters

• Formula: C36 H39 N4 P Ti
• Calculated formula: C36 H39 N4 P Ti
• SMILES: [Ti]12([P](c3ccccc3)(Cc3c(N1c1ccccc1)cccc3)Cc1ccccc1N2c1ccccc1)(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: 9.06 ± 0.005 Å
• b: 11.614 ± 0.005 Å
• c: 15.921 ± 0.007 Å
• α: 81.263 ± 0.016°
• β: 89.363 ± 0.008°
• γ: 70.231 ± 0.009°
• Cell volume: 1556.8 ± 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: 0.0599
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No