Information card for entry 4082767

Structure parameters

• Formula: C52 H59 N Zr
• Calculated formula: C52 H59 N Zr
• SMILES: [Zr]123456789([c]%10([cH]1[cH]2[cH]3[cH]4%10)C5(c1ccc(cc1)C)c1ccc(cc1)C)([c]1([cH]6[cH]7[cH]8[cH]91)C(c1ccc(cc1)C)c1ccc(cc1)C)N(C1CCCCC1)C1CCCCC1
• 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: 10.4761 ± 0.0006 Å
• b: 10.5462 ± 0.0006 Å
• c: 20.3143 ± 0.0011 Å
• α: 85.164 ± 0.004°
• β: 75.949 ± 0.004°
• γ: 70.229 ± 0.004°
• Cell volume: 2048.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1469
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No