Information card for entry 4501970

Structure parameters

• Formula: C12 H18 Li2 O12
• Calculated formula: C12 H18 Li2 O12
• SMILES: [C@@H]12[C@H]([C@H]([C@H]([C@H]([C@H]2C(=O)[O-])C(=O)O)C=C1)C(=O)O)C(=O)[O-].[Li+].[Li+].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: 9.936 ± 0.0003 Å
• b: 16.2142 ± 0.001 Å
• c: 9.549 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1538.38 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No