Information card for entry 7052894

Structure parameters

• Formula: C13 H15 B Zr
• Calculated formula: C13 H15 B Zr
• SMILES: [Zr]123456789%10%11([cH]%12[cH]1[cH]2[cH]3[cH]4[cH]5[cH]6%12)[CH]1=[CH]7[CH]8=[CH]9[CH]%10=[B]1%11C
• 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: 8.197 ± 0.0008 Å
• b: 12.4418 ± 0.00014 Å
• c: 21.9418 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2237.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No