Information card for entry 4066459

Structure parameters

• Formula: C18 H22 Cl2 Zr
• Calculated formula: C18 H22 Cl2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([cH]1[cH]2[cH]3[cH]4%10)C1C(CC)C(C1[c]15[cH]9[cH]8[cH]7[cH]61)CC
• 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: 12.4775 ± 0.0004 Å
• b: 14.3156 ± 0.0005 Å
• c: 16.5925 ± 0.0006 Å
• α: 76.369 ± 0.002°
• β: 86.137 ± 0.002°
• γ: 66.616 ± 0.001°
• Cell volume: 2642.61 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1523
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1974
• Weighted residual factors for all reflections included in the refinement: 0.247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No