Information card for entry 4074129

Structure parameters

• Formula: C31 H37 N Zr
• Calculated formula: C31 H37 N Zr
• SMILES: [Zr]123456789%10([cH]%11[c]1([cH]2[c]13[c]4%11cccc1)[C@@]1(CC[C@@]1([c]17[cH]6[c]2%10[c]9([cH]81)cccc2)C)C)(C)C(=[N]5C(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: 16.358 ± 0.001 Å
• b: 19.86 ± 0.001 Å
• c: 16.023 ± 0.001 Å
• α: 90°
• β: 93.6 ± 0.01°
• γ: 90°
• Cell volume: 5195.1 ± 0.5 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No