Information card for entry 4086561

Structure parameters

• Formula: C38 H40 Hf I2 N2 O0.5 P
• Calculated formula: C36 H35 Hf I2 N2 P
• SMILES: [Hf]12(I)(I)[P](c3c(cccc3)CN1c1cc(cc(c1)C)C)(c1c(cccc1)CN2c1cc(cc(c1)C)C)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: 22.0703 ± 0.0002 Å
• b: 11.52011 ± 0.00009 Å
• c: 29.7547 ± 0.0002 Å
• α: 90°
• β: 99.6396 ± 0.0009°
• γ: 90°
• Cell volume: 7458.38 ± 0.1 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No