Information card for entry 4066460

Structure parameters

• Formula: C20 H22 Cl2 Zr
• Calculated formula: C20 H22 Cl2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H]1C=C[C@@H](C)[C@@H](C=C[C@@H]1[c]15[cH]6[cH]7[cH]8[cH]91)C.[Zr]123456789(Cl)(Cl)[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H]1C=C[C@H](C)[C@H](C=C[C@H]1[c]15[cH]6[cH]7[cH]8[cH]91)C
• Title of publication: Dynamic Topochemical Reaction Control−A Principle and Its Application inansa-Metallocene Synthesis†
• Authors of publication: Greger, Ingo; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 14
• Pages of publication: 3210
• a: 12.6867 ± 0.0002 Å
• b: 12.2749 ± 0.0002 Å
• c: 13.3417 ± 0.0002 Å
• α: 90°
• β: 117.529 ± 0.001°
• γ: 90°
• Cell volume: 1842.44 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No