Information card for entry 4074127

Structure parameters

• Formula: C26 H28 Zr
• Calculated formula: C26 H28 Zr
• SMILES: [Zr]123456789([cH]%10[c]%113cccc[c]4%11[cH]2[c]1%10[C@@]1(CC[C@@]1([c]16[cH]5[c]28[c]9([cH]71)cccc2)C)C)(C)C
• Title of publication: Insertion Reactions at Cyclobutylene-Bridgedansa-Metallocene Complexes: A Quest for the Influence of Covering Phenylene Units
• Authors of publication: Chen, Liyi; Nie, Wan-Li; Paradies, Jan; Kehr, Gerald; Fröhlich, Roland; Wedeking, Katrin; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 5333
• a: 9.361 ± 0.001 Å
• b: 19.117 ± 0.001 Å
• c: 34.323 ± 0.001 Å
• α: 90°
• β: 95.72 ± 0.01°
• γ: 90°
• Cell volume: 6111.7 ± 0.8 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No