Information card for entry 1505019

Structure parameters

• Formula: C14 H19.5 Cl2 N Na O6.75
• Calculated formula: C14 H19.5 Cl2 N Na O6.75
• SMILES: Clc1c(Nc2c(cccc2)CC(=O)[O-])c(Cl)ccc1.O.O.[Na+].O.O.O
• Title of publication: Diclofenac solubility: independent determination of the intrinsic solubility of three crystal forms.
• Authors of publication: Llinàs, Antonio; Burley, Jonathan C.; Box, Karl J.; Glen, Robert C.; Goodman, Jonathan M.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2007
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 979 - 983
• a: 9.554 ± 0.0001 Å
• b: 39.491 ± 0.0004 Å
• c: 9.8412 ± 0.0001 Å
• α: 90°
• β: 90.729 ± 0.001°
• γ: 90°
• Cell volume: 3712.75 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No