Information card for entry 1557073

Structure parameters

• Formula: C16 H32 Cl5 Li O4 Zr
• Calculated formula: C16 Cl5 Li O4 Zr
• SMILES: [Zr]([Cl][Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)(Cl)(Cl)(Cl)(Cl)[O]1CCCC1
• Title of publication: Formation of Tetrahydrofuran Adducts of LiZrCl5 in the Reaction of Li(NPh2) and ZrCl4: Crystal Structures of [Li(thf)4][ZrCl5(thf)] and Li(thf)3-mu-Cl-ZrCl4(thf).
• Authors of publication: Polamo, Mika; Leskela, Markku
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1997
• Journal volume: 51
• Pages of publication: 44 - 48
• a: 11.32 ± 0.006 Å
• b: 17.686 ± 0.007 Å
• c: 13.622 ± 0.009 Å
• α: 90°
• β: 90.37 ± 0.05°
• γ: 90°
• Cell volume: 2727 ± 3 ų
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No