Information card for entry 4085354

Structure parameters

• Formula: C34 H38 Si2 Zr
• Calculated formula: C34 H38 Si2 Zr
• SMILES: C1(=[C]2=[C]3=C(C(=C(c4ccccc4)[Zr]456789%10%11123([cH]1[cH]7[cH]6[cH]5[cH]41)[cH]1[cH]8[cH]9[cH]%10[cH]%111)c1ccccc1)[Si](C)(C)C)[Si](C)(C)C
• Title of publication: Thermal Isomerization of the Buchwald Seven-Membered Zirconacyclocumulene and Its Interaction with Acetylenes. Synthesis and Structures of Novel Seven-Membered Zirconacyclocumulene Complexes
• Authors of publication: Burlakov, Vladimir V.; Bogdanov, Vyacheslav S.; Arndt, Perdita; Baumann, Wolfgang; Spannenberg, Anke; Lyssenko, Konstantin A.; Ananyev, Ivan V.; Rosenthal, Uwe; Shur, Vladimir B.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2471
• a: 16.1543 ± 0.0003 Å
• b: 8.0167 ± 0.0001 Å
• c: 25.2269 ± 0.0004 Å
• α: 90°
• β: 106.449 ± 0.001°
• γ: 90°
• Cell volume: 3133.28 ± 0.09 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No