Information card for entry 7251881

Structure parameters

• Common name: Mirabegron Edysilate hemihydrate
• Formula: C23 H31 N4 O8.5 S3
• Calculated formula: C23 H31 N4 O8.5 S3
• 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: 14.91352 ± 0.00016 Å
• b: 10.64981 ± 0.0001 Å
• c: 18.235 ± 0.0002 Å
• α: 90°
• β: 112.737 ± 0.0013°
• γ: 90°
• Cell volume: 2671.13 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No