Information card for entry 4082772

Structure parameters

• Formula: C80 H76 Zr2
• Calculated formula: C80 H76 Zr2
• SMILES: [C]123[CH]4=[CH]5[CH]6=[CH]1[Zr]1789%103456([C]=2(c2ccc(cc2)C)c2ccc(cc2)C)([H][Zr]23456%11%12%13%14([C]%15([CH]2=[CH]3[CH]4=[CH]5%15)=[C]6(c2ccc(cc2)C)c2ccc(cc2)C)([H]1)[c]1([cH]%12[cH]%13[cH]%14[cH]%111)C(c1ccc(cc1)C)c1ccc(cc1)C)[c]1([cH]7[cH]8[cH]9[cH]%101)C(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: 16.4159 ± 0.0004 Å
• b: 14.2516 ± 0.0004 Å
• c: 27.5706 ± 0.0007 Å
• α: 90°
• β: 93.453 ± 0.001°
• γ: 90°
• Cell volume: 6438.5 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No