Information card for entry 4070531

Structure parameters

• Formula: C17 H19 Br17 Cl4 Zr5
• Calculated formula: C17 H19 Br17 Cl4 Zr5
• SMILES: [Zr]1234567(Br)([Br][Zr]89%10%11%12%13(Br)([Br][Zr]%14%15%16%17(Br)([Br]1)([Br]28)([Br]39)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]4[cH]5[cH]6[cH]71.[Zr]12(Br)(Br)(Br)[Br][Zr](Br)(Br)(Br)([Br]1)[Br]2.ClCCl.C(Cl)Cl
• 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: 17.1182 ± 0.0003 Å
• b: 17.3886 ± 0.0003 Å
• c: 17.2162 ± 0.0004 Å
• α: 90°
• β: 111.866 ± 0.0007°
• γ: 90°
• Cell volume: 4755.92 ± 0.16 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No