Information card for entry 4518088

Structure parameters

• Formula: C26 H36 O4 S
• Calculated formula: C26 H36 O4 S
• Title of publication: Characterization of a New Solvatomorph of Drospirenone by Thermogravimetry‒Mass Spectrometry Combined with Other Solid-State Analysis Methods
• Authors of publication: Yuan, Penghui; Yang, Dezhi; Wang, Ruonan; Gong, Ningbo; Zhang, Li; Lu, Yang; Du, Guanhua
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 6.3541 ± 0.0003 Å
• b: 11.5712 ± 0.0003 Å
• c: 32.2251 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2369.34 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No