Information card for entry 4076855

Structure parameters

• Formula: C27 H36 O2 Zr
• Calculated formula: C27 H36 O2 Zr
• SMILES: C1CC[c]23[c]4([c]56[cH]7[cH]2[Zr]289%10%11%12%133467([c]34[cH]%10[cH]9[c]8([c]23CCCC4)CC5)[CH]([C]%11(OC(C)(C)C)=[O]%13)=[CH2]%12)C1
• Title of publication: Reactions of Zirconocene−Alkyne Complexes with Polar Functionalized Olefins†
• Authors of publication: Sun, Hongsui; Burlakov, Vladimir V.; Spannenberg, Anke; Baumann, Wolfgang; Arndt, Perdita; Rosenthal, Uwe
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 16
• Pages of publication: 3360
• a: 8.206 ± 0.002 Å
• b: 16.48 ± 0.003 Å
• c: 17.352 ± 0.003 Å
• α: 90°
• β: 97.26 ± 0.03°
• γ: 90°
• Cell volume: 2327.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.093
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No