Information card for entry 4067414

Structure parameters

• Formula: C14 H14 Cl2 Zr
• Calculated formula: C14 H14 Cl2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([cH]1[cH]2[cH]3[cH]4%10)C1CCC1[c]15[cH]6[cH]7[cH]8[cH]91
• Title of publication: Functional Group Chemistry at the Group 4 Bent Metallocene Framework: [2+2] Cycloaddition of the Parent Bis(vinyl-Cp/vinyl-Ind)ZrCl2Systems
• Authors of publication: Greger, Ingo; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 860
• a: 9.0085 ± 0.0001 Å
• b: 12.1008 ± 0.0002 Å
• c: 12.0467 ± 0.0002 Å
• α: 90°
• β: 91.086 ± 0.001°
• γ: 90°
• Cell volume: 1312.98 ± 0.03 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No