Information card for entry 1550929

Structure parameters

• Formula: C29 H42 Si2 Ti
• Calculated formula: C29 H42 Si2 Ti
• SMILES: [Ti]123456789%10%11([C]([Si](C)(C)C)=[C]1=[C]2[Si](C)(C)C)[c]12[c]3(CCCC2)[cH]4[cH]%11[c]%101CC[c]19[c]28[c]7([cH]6[cH]51)CCCC2
• 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: 14.2569 ± 0.0006 Å
• b: 10.862 ± 0.0004 Å
• c: 18.207 ± 0.0007 Å
• α: 90°
• β: 98.826 ± 0.0008°
• γ: 90°
• Cell volume: 2786.12 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No