Information card for entry 7251880

Structure parameters

• Common name: 'Mirabegron Edysilate 1,4-dioxane, partial water hydrate'
• Formula: C50 H69.3 N8 O18.65 S6
• Calculated formula: C50 H69.3 N8 O18.65 S6
• Title of publication: Understanding of Mirabegron Edisylate Hydrate Conversion and Solvate Characterisation
• Authors of publication: Balogh, Margareta Cristina; Claybourn, Boe M.; Bonnaud, Thierry; Pitak, Mateusz B.
• Journal of publication: CrystEngComm
• Year of publication: 2026
• a: 9.7367 ± 0.0002 Å
• b: 11.3761 ± 0.0002 Å
• c: 14.6395 ± 0.0003 Å
• α: 85.141 ± 0.001°
• β: 72.053 ± 0.002°
• γ: 71.741 ± 0.001°
• Cell volume: 1464.85 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No