Information card for entry 7027152

Structure parameters

• Formula: C22 H28 Zr
• Calculated formula: C22 H28 Zr
• SMILES: [Zr]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[c]8([cH]7[cH]6[cH]51)C(C)(C)c1ccc(cc1)C)(C)C
• Title of publication: Evidence for cationic Group 4 zirconocene complexes with intramolecular phenyl co-ordination
• Authors of publication: H. Doerrer, Linda; L. H. Green, Malcolm; Häußinger, Daniel; Samßannshausen, Jörg
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 13
• Pages of publication: 2111
• a: 7.009 ± 0.003 Å
• b: 11.633 ± 0.004 Å
• c: 12.838 ± 0.004 Å
• α: 109.01 ± 0.02°
• β: 94.91 ± 0.02°
• γ: 106.07 ± 0.02°
• Cell volume: 933 ± 0.6 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0501
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No