Information card for entry 2211604

Structure parameters

• Chemical name: N,N-Diethylpyrrolidinium pentachloro(tetrahydrofuran)zirconate
• Formula: C12 H26 Cl5 N O Zr
• Calculated formula: C12 H26 Cl5 N O Zr
• SMILES: [Zr](Cl)(Cl)(Cl)(Cl)(Cl)[O]1CCCC1.C([N+]1(CCCC1)CC)C
• Title of publication: <i>N</i>,<i>N</i>-Diethylpyrrolidinium pentachloro(tetrahydrofuran)zirconate(IV)
• Authors of publication: Braunschweig, Holger; Kraft, Mario; Seeler, Fabian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3267 - m3268
• a: 15.4148 ± 0.0017 Å
• b: 14.9772 ± 0.0017 Å
• c: 17.0633 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3939.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0395
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes