Information card for entry 2021028

Structure parameters

• Common name: ZrCl4
• Chemical name: Zirconium tetrachloride
• Formula: Cl4 Zr
• Calculated formula: Cl4 Zr
• SMILES: [Zr]1(Cl)(Cl)[Cl][Zr](Cl)(Cl)([Cl]1)(Cl)Cl
• Title of publication: Zirconium tetrachloride revisited
• Authors of publication: Borjas Nevarez, Rosendo; Balasekaran, Samundeeswari Mariappan; Kim, Eunja; Weck, Philippe; Poineau, Frederic
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 6.2311 ± 0.0008 Å
• b: 7.3497 ± 0.001 Å
• c: 11.9462 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 547.1 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 2
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes