Information card for entry 4336207

Structure parameters

• Formula: C24 H26 K4 O25 Zr
• Calculated formula: C24 H26 K4 O25 Zr
• SMILES: O1C2=CC(=O)C(=O)C=C2O[Zr]2341(OC1=CC(=O)C(=O)C=C1O2)(OC1=CC(=O)C(=O)C=C1O3)OC1=CC(=O)C(=O)C=C1O4.O.O.O.O.O.O.O.O.O.[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; Jean-Pascal Sutter
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11237 - 11243
• a: 17.156 ± 0.003 Å
• b: 20.387 ± 0.004 Å
• c: 20.562 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7192 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No