Information card for entry 4070530

Structure parameters

• Formula: C10 H12 Br6 O Zr2
• Calculated formula: C10 H12 Br6 O Zr2
• SMILES: [Zr]123456(Br)(Br)([Br][Zr]789%10([Br]1)(Br)(Br)([OH2]2)[cH]1[cH]7[cH]8[cH]9[cH]%101)[cH]1[cH]6[cH]5[cH]4[cH]31
• Title of publication: Isolation and Characterization of Bromination Products of Zr(C5H5)2Br2
• Authors of publication: Glöckner, Andreas; Arif, Atta M.; Ernst, Richard D.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 3
• Pages of publication: 327
• a: 10.5696 ± 0.0001 Å
• b: 16.7523 ± 0.0003 Å
• c: 11.6071 ± 0.0002 Å
• α: 90°
• β: 116.499 ± 0.0011°
• γ: 90°
• Cell volume: 1839.3 ± 0.05 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No