Information card for entry 7101401

Structure parameters

• Formula: C20 H20 Zr
• Calculated formula: C20 H20 Zr
• SMILES: C(#CC1CC1)[Zr]12345678([cH]9[cH]7[cH]5[cH]3[cH]19)(C#CC1CC1)[cH]1[cH]8[cH]6[cH]4[cH]21
• Title of publication: Stereo-Electronic Interaction in Complex Molecules: Cyclopropyl Conjugation with Lewis Acidic Centres Across Connecting Carbon Carbon Triple Bonds
• Authors of publication: Gerhard Erker; Gereon Dierker; Roland Frohlich; Stefan Grimme; Gerald Kehr
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 37
• a: 14.261 ± 0.001 Å
• b: 6.462 ± 0.001 Å
• c: 17.607 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1622.6 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No