Information card for entry 2243680

Structure parameters

• Common name: Sodium diclofenac 3.5-hydrate
• Chemical name: Tetra-μ-aqua-κ^8^<i>O</i>:<i>O</i>-decaaquabis{μ~3~-2-[2-(2,6-dichloroanilino)phenyl]acetato-κ^3^<i>O</i>:<i>O</i>:<i>O</i>}tetrasodium(I) bis{2-[2-(2,6-dichloroanilino)phenyl]acetate}
• Formula: C28 H34 Cl4 N2 Na2 O11
• Calculated formula: C28 H34 Cl4 N2 Na2 O11
• SMILES: c1(ccccc1CC(=O)[O-])Nc1c(Cl)cccc1Cl.N(c1c(cccc1Cl)Cl)c1ccccc1CC(=O)[O]1[Na]([OH2])([OH2])([OH2])[OH2][Na]1([OH2])([OH2])[OH2]
• Title of publication: Crystal structure of a new hydrate form of the NSAID sodium diclofenac
• Authors of publication: Angel Nieto, Ismael; Bernès, Sylvain; Pérez-Benítez, Aarón
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 12
• Pages of publication: 1846 - 1850
• a: 9.437 ± 0.0004 Å
• b: 9.5675 ± 0.0005 Å
• c: 19.1526 ± 0.001 Å
• α: 90.331 ± 0.004°
• β: 99.828 ± 0.004°
• γ: 90.436 ± 0.004°
• Cell volume: 1703.79 ± 0.15 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes