Information card for entry 2015194

Structure parameters

• Common name: Caesium 5-hydroxyhydurilate hemihydrate
• Chemical name: poly[[caesium-μ~5~-5-hydroxyhydurilato] hemihydrate]
• Formula: C8 H6 Cs N4 O7.5
• Calculated formula: C8 H6 Cs N4 O7.5
• SMILES: [Cs+].O=C1NC(=O)NC(=O)C1(O)C1=C([O-])NC(=O)NC1=O.O
• Title of publication: Polymorphism in an unexpected caesium complex of 5-hydroxyhydurilic acid
• Authors of publication: Nichol, Gary S.; Clegg, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m459 - m462
• a: 13.6671 ± 0.0008 Å
• b: 7.0632 ± 0.0004 Å
• c: 23.5991 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2278.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P n a b
• Hall space group symbol: -P 2bc 2n
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes