Information card for entry 4501973

Structure parameters

• Formula: C12 H16 K2 O11
• Calculated formula: C12 H16 K2 O11
• SMILES: [K+].[K+].O=C(O)[C@@H]1[C@@H](C2[C@@H]([C@@H](C1C=C2)C(=O)O)C(=O)[O-])C(=O)[O-].O.O.O
• Title of publication: Two- and Three-Dimensional Assemblies Formed by Alkali Metal (Li+−Cs+) and Ba2+Ions with Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic Acid
• Authors of publication: Thuéry, Pierre; Masci, Bernardo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 4109
• a: 8.0763 ± 0.0006 Å
• b: 9.5108 ± 0.0006 Å
• c: 10.4739 ± 0.0009 Å
• α: 105.16 ± 0.004°
• β: 91.515 ± 0.005°
• γ: 94.437 ± 0.004°
• Cell volume: 773.29 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No