Information card for entry 7251498

Structure parameters

• Formula: C8 H13 N O6 S
• Calculated formula: C8 H13 N O6 S
• Title of publication: The crucial role of lattice water in directing supramolecular networks of deferiprone analogues: a combined X-ray and DFT study
• Authors of publication: García-Raso, Ángel; Rocha, Mariana; Terrón, Ángel; Fiol, Juan J.; López-Zafra, Adela; Rodríguez, Carlos A.; Vázquez-López, Ezequiel M.; Barceló-Oliver, Miquel; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2026
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 951 - 961
• a: 6.8391 ± 0.0003 Å
• b: 11.2218 ± 0.0005 Å
• c: 13.7253 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1053.38 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0271
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No