Information card for entry 7052895

Structure parameters

• Formula: C20 H25 B N2 Zr
• Calculated formula: C20 H25 B N2 Zr
• SMILES: [Zr]123456789%10%11([n]%12ccc(N(C)C)cc%12)([cH]%12[cH]6[cH]5[cH]4[cH]3[cH]2[cH]1%12)[CH]1=[CH]7[CH]8=[CH]9[B]%10(=[CH]1%11)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: 10.5081 ± 0.0002 Å
• b: 11.2379 ± 0.0004 Å
• c: 14.8903 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1758.38 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No