Information card for entry 7113013

Structure parameters

• Common name: magnesium ibuprofenate octahydrate
• Chemical name: magnesium ibuprofenate octahydrate
• Formula: C26 H50 Mg O12
• Calculated formula: C26 H50 Mg O12
• SMILES: c1c(ccc(c1)CC(C)C)[C@@H](C(=O)[O-])C.[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].O.c1c(ccc(c1)CC(C)C)[C@H](C(=O)[O-])C.O
• Title of publication: Mechanochemistry of magnesium oxide revisited: facile derivatisation of pharmaceuticals using coordination and supramolecular chemistry.
• Authors of publication: Chow, Ernest H. H.; Strobridge, Fiona C.; Friscić, Tomislav
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 34
• Pages of publication: 6368 - 6370
• a: 6.2437 ± 0.0017 Å
• b: 6.461 ± 0.003 Å
• c: 23.564 ± 0.005 Å
• α: 94.04 ± 0.03°
• β: 90.56 ± 0.02°
• γ: 117.13 ± 0.04°
• Cell volume: 843 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 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: 0.1616
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.2316
• Weighted residual factors for all reflections included in the refinement: 0.2617
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No