Information card for entry 1550930

Structure parameters

• Formula: C22 H28 Si2
• Calculated formula: C22 H28 Si2
• SMILES: C(#CC(=C(c1ccccc1)c1ccccc1)[Si](C)(C)C)[Si](C)(C)C
• Title of publication: 1-Titanacyclobuta-2,3-diene – an Elusive Four-membered Cyclic Allene
• Authors of publication: Reiß, Fabian; Reiß, Melanie; Bresien, Jonas; Spannenberg, Anke; Jiao, Haijun; Baumann, Wolfgang; Arndt, Perdita; Beweries, Torsten
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.485 ± 0.002 Å
• b: 9.6273 ± 0.0019 Å
• c: 19.737 ± 0.004 Å
• α: 90°
• β: 101.59 ± 0.03°
• γ: 90°
• Cell volume: 2137.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No