Information card for entry 4085352

Structure parameters

• Formula: C42 H30 Zr
• Calculated formula: C42 H30 Zr
• SMILES: [Zr]123456789(C(=C(C(=C1c1ccccc1)C#Cc1ccccc1)C#Cc1ccccc1)c1ccccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61
• 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: 11.6179 ± 0.0005 Å
• b: 10.1683 ± 0.0005 Å
• c: 25.7646 ± 0.0012 Å
• α: 90°
• β: 94.355 ± 0.001°
• γ: 90°
• Cell volume: 3034.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No