Information card for entry 4501972

Structure parameters

• Formula: C12 H18 Na2 O12
• Calculated formula: C12 H16 Na2 O12
• SMILES: [C@H]1(C([O-])=O)[C@@H]2[C@@H](C(=O)O)[C@@H](C(=O)O)[C@@H](C=C2)[C@H]1C([O-])=O.[Na+].[Na+].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: 6.2889 ± 0.0005 Å
• b: 10.3066 ± 0.0007 Å
• c: 13.2245 ± 0.0008 Å
• α: 100.866 ± 0.004°
• β: 99.657 ± 0.004°
• γ: 107.773 ± 0.003°
• Cell volume: 778.02 ± 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: 0.0936
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No