Information card for entry 4510498

Structure parameters

• Formula: C16 H19 Na3 O19
• Calculated formula: C16 H19 Na3 O19
• SMILES: [C@H]1([C@H]([C@@H]([C@H]1C(=O)[O-])C(=O)[O-].OC(=O)[C@H]1[C@@H]([C@H]([C@@H]1C(=O)[O-])C(=O)O)C(=O)O)C(=O)O)C(=O)O.O.[Na+].[Na+].[Na+].O.O
• Title of publication: Solid-State Reactivity of Supramolecular Isomers: A Study of thes-Block Coordination Polymers
• Authors of publication: Chanthapally, Anjana; Quah, Hong Sheng; Vittal, Jagadese J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2605
• a: 18.1275 ± 0.0012 Å
• b: 13.5852 ± 0.0009 Å
• c: 9.9982 ± 0.0007 Å
• α: 90°
• β: 120.526 ± 0.001°
• γ: 90°
• Cell volume: 2120.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No