Information card for entry 4336209

Structure parameters

• Formula: C24 H4 Cl8 K4 O23 Zr
• Calculated formula: C24 H4 Cl8 K4 O23 Zr
• SMILES: C12=C(C(=O)C(=O)C(=C1O[Zr]134(OC5=C(C(=O)C(=O)C(=C5O3)Cl)Cl)(O2)(OC2=C(C(=O)C(=O)C(=C2O1)Cl)Cl)OC1=C(C(=O)C(=O)C(=C1O4)Cl)Cl)Cl)Cl.[K+].O.[K+].O.O.O.[K+].O.[K+].O.O
• 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: 10.884 Å
• b: 15.726 Å
• c: 14.071 Å
• α: 90°
• β: 124°
• γ: 90°
• Cell volume: 1996.67 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No