Information card for entry 4086555

Structure parameters

• Formula: C32 H27 I2 N2 P Ti
• Calculated formula: C32 H27 I2 N2 P Ti
• SMILES: I[Ti]12(I)[P](Cc3c(N1c1ccccc1)cccc3)(Cc1c(N2c2ccccc2)cccc1)c1ccccc1
• 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: 11.75732 ± 0.00008 Å
• b: 14.5614 ± 0.0001 Å
• c: 17.37463 ± 0.00012 Å
• α: 90°
• β: 102.216 ± 0.0007°
• γ: 90°
• Cell volume: 2907.23 ± 0.04 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: 0.0264
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No