Information card for entry 4509175

Structure parameters

• Formula: C8 H7.5 Na O5.25
• Calculated formula: C8 H5 Na O5.25
• SMILES: c1(cc(ccc1)C(=O)O)C(=O)[O-].[Na+].O.O
• Title of publication: Synthesis and Structures of Alkali Metal Complexes of Isophthalic Acid: The Interplay of Organic Supramolecular Interactions and Flexible Metal Coordination As Structure-Directing Factors
• Authors of publication: Clegg, William; Russo, Luca
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 1158
• a: 15.962 ± 0.003 Å
• b: 7.4739 ± 0.0011 Å
• c: 29.588 ± 0.003 Å
• α: 90°
• β: 104.928 ± 0.012°
• γ: 90°
• Cell volume: 3410.7 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No