Information card for entry 7243578

Structure parameters

• Formula: C31 H38 N O7.5 S2
• Calculated formula: C31 H38 N O7.5 S2
• Title of publication: Desolvation induced crystal jumping: reversible hydration and dehydration of a spironolactone–saccharin cocrystal with water as the jumping-mate
• Authors of publication: Chen, Yifu; Jing, Bo; Chang, Zewei; Gong, Junbo
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 39
• Pages of publication: 6838 - 6842
• a: 21.8237 ± 0.0009 Å
• b: 6.3425 ± 0.0002 Å
• c: 23.2717 ± 0.0009 Å
• α: 90°
• β: 112.529 ± 0.004°
• γ: 90°
• Cell volume: 2975.4 ± 0.2 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No