Information card for entry 4082764

Structure parameters

• Formula: C44 H44 O Zr
• Calculated formula: C44 H44 O Zr
• SMILES: [Zr]123456789%10([O]%11CCCC%11)([c]%11([cH]1[cH]2[cH]3[cH]4%11)C%10(c1ccc(cc1)C)c1ccc(cc1)C)[c]1([cH]5[cH]6[cH]7[cH]81)C9(c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Synthesis and Reactivity of Bis(η5:η1-pentafulvene)zirconium Complexes
• Authors of publication: Ebert, Hanna; Timmermann, Vanessa; Oswald, Tim; Saak, Wolfgang; Schmidtmann, Marc; Friedemann, Marion; Haase, Detlev; Beckhaus, Rüdiger
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 6
• Pages of publication: 1440
• a: 13.4974 ± 0.0006 Å
• b: 20.1258 ± 0.0008 Å
• c: 13.4175 ± 0.0006 Å
• α: 90°
• β: 111.59 ± 0.002°
• γ: 90°
• Cell volume: 3389.1 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No