Information card for entry 7052896

Structure parameters

• Formula: C16 H24 B P Zr
• Calculated formula: C16 H24 B P Zr
• SMILES: [Zr]123456789%10([cH]%11[cH]6[cH]5[cH]4[cH]3[cH]2[cH]1%11)([CH]1=[CH]7[CH]8=[CH]9[CH]%10=[B]1C)[P](C)(C)C
• Title of publication: Boratatrozircenes: cycloheptatrienyl zirconium boratabenzene sandwich complexes ‒ evaluation of potential η6‒η5 hapticity interconversions
• Authors of publication: Glöckner, Andreas; Cui, Peng; Chen, Yaofeng; Daniliuc, Constantin G.; Jones, Peter G.; Tamm, Matthias
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 6
• Pages of publication: 1392
• a: 17.093 ± 0.0004 Å
• b: 15.9788 ± 0.0002 Å
• c: 12.2654 ± 0.0002 Å
• α: 90°
• β: 108.696 ± 0.002°
• γ: 90°
• Cell volume: 3173.22 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No