Information card for entry 4066456

Structure parameters

• Formula: C18 H22 Cl2 Zr
• Calculated formula: C18 H22 Cl2 Zr
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Zr]16782345([c]2([cH]8[cH]7[cH]6[cH]12)/C=C/CC)(Cl)Cl)/C=C/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: 21.5459 ± 0.0004 Å
• b: 6.6692 ± 0.0001 Å
• c: 14.8521 ± 0.0003 Å
• α: 90°
• β: 126.245 ± 0.001°
• γ: 90°
• Cell volume: 1721.19 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No