Information card for entry 4086556

Structure parameters

• Formula: C43 H43 I2 N2 P Ti
• Calculated formula: C43 H43 I2 N2 P Ti
• SMILES: I[Ti]12(I)[P](c3c(cccc3)CN1c1cc(cc(c1)C)C)(c1c(cccc1)CN2c1cc(cc(c1)C)C)c1ccccc1.c1(ccccc1)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: 12.83406 ± 0.00011 Å
• b: 13.5026 ± 0.00012 Å
• c: 22.40089 ± 0.00018 Å
• α: 90°
• β: 96.3526 ± 0.0008°
• γ: 90°
• Cell volume: 3858.09 ± 0.06 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• 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: 0.0347
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No