Information card for entry 4085353

Structure parameters

• Formula: C36 H38 Si2 Zr
• Calculated formula: C36 H38 Si2 Zr
• SMILES: [Zr]123456789%10%11(C(=C(C(=[C]3=[C]2=C1[Si](C)(C)C)[Si](C)(C)C)C#Cc1ccccc1)c1ccccc1)([cH]1[cH]4[cH]5[cH]%10[cH]61)[cH]1[cH]%11[cH]9[cH]8[cH]71
• 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: 13.6414 ± 0.0008 Å
• b: 11.76 ± 0.0007 Å
• c: 20.4613 ± 0.0011 Å
• α: 90°
• β: 106.78 ± 0.001°
• γ: 90°
• Cell volume: 3142.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No