Information card for entry 4336208

Structure parameters

• Formula: C24 H8 K4 O16 Zr
• Calculated formula: C24 H8 K4 O16 Zr
• SMILES: [Zr]1234(OC5=CC(=O)C(=O)C=C5O3)(OC3=CC(=O)C(=O)C=C3O2)(OC2=CC(=O)C(=O)C=C2O1)OC1=CC(=O)C(=O)C=C1O4.[K+].[K+].[K+].[K+]
• Title of publication: Tetradihydrobenzoquinonate and Tetrachloranilate Zr(IV) Complexes: Single-Crystal-to-Single-Crystal Phase Transition and Open-Framework Behavior for K4Zr(DBQ)4
• Authors of publication: Inhar Imaz; Georges Mouchaham; Nans Roques; Stéphane Brandès
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11237 - 11243
• a: 17.34 ± 0.002 Å
• b: 20.333 ± 0.002 Å
• c: 16.515 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5822.8 ± 1.1 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 5
• 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: 0.0828
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No