Information card for entry 4078146

Structure parameters

• Formula: C52 H69 N7 S Si2 Zr
• Calculated formula: C52 H69 N7 S Si2 Zr
• SMILES: C1C2(CN([Si](C)(C)C(C)(C)C)[Zr]3(N1[Si](C)(C)C(C)(C)C)([n]1c2cccc1)(N(C(=N\c1ccccc1)\S3)N(c1ccccc1)c1ccccc1)[n]1ccccc1)C.c1(ccccc1)C
• 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: 11.596 ± 0.003 Å
• b: 21.607 ± 0.005 Å
• c: 20.596 ± 0.005 Å
• α: 90°
• β: 96.34 ± 0.004°
• γ: 90°
• Cell volume: 5129 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1067
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No