Information card for entry 4074128

Structure parameters

• Formula: C36 H32 Zr
• Calculated formula: C36 H32 Zr
• SMILES: [Zr]123456789([c]%10([cH]1[c]12cccc[c]31[cH]4%10)[C@@]1(CC[C@@]1([c]15[cH]9[c]28[c]7([cH]61)cccc2)C)C)(c1ccccc1)c1ccccc1
• 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: 14.611 ± 0.001 Å
• b: 9.583 ± 0.001 Å
• c: 18.948 ± 0.001 Å
• α: 90°
• β: 90.62 ± 0.01°
• γ: 90°
• Cell volume: 2652.9 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No