Information card for entry 4078149

Structure parameters

• Formula: C53 H84 Hf N6 Si2
• Calculated formula: C53 H84 Hf N6 Si2
• SMILES: [Hf]123(N([Si](C)(C)C(C)(C)C)CC(CN1[Si](C)(C)C(C)(C)C)(C)c1[n]2cccc1)(N(N(c1ccccc1)c1ccccc1)C(=CC1CCCCC1)C3)[n]1ccccc1.CCCCCC
• Title of publication: [2 + 2] Cycloaddition Products of Zirconium and Hafnium Hydrazinediides with Allenes and Heteroallenes and Their Thermally Induced Rearrangements
• Authors of publication: Gehrmann, Thorsten; Plundrich, Gudrun T.; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3346
• a: 11.179 ± 0.006 Å
• b: 23.599 ± 0.012 Å
• c: 20.213 ± 0.01 Å
• α: 90°
• β: 91.2 ± 0.009°
• γ: 90°
• Cell volume: 5331 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No