Information card for entry 4510386

Structure parameters

• Formula: C13 H21 Na O4
• Calculated formula: C13.006 H21.027 Na O4
• Title of publication: Solid‒Solid Transition between Hydrated Racemic Compound and Anhydrous Conglomerate in Na-Ibuprofen: A Combined X-ray Diffraction, Solid-State NMR, Calorimetric, and Computational Study
• Authors of publication: Rossi, Patrizia; Macedi, Eleonora; Paoli, Paola; Bernazzani, Luca; Carignani, Elisa; Borsacchi, Silvia; Geppi, Marco
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2441
• a: 5.7227 ± 0.0005 Å
• b: 5.9955 ± 0.0005 Å
• c: 23.661 ± 0.002 Å
• α: 83 ± 0.007°
• β: 89.351 ± 0.007°
• γ: 63.032 ± 0.009°
• Cell volume: 717.26 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1341
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.1979
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No