Information card for entry 7251499

Structure parameters

• Formula: C22 H34 Cl2 Cu N6 O8
• Calculated formula: C22 H34 Cl2 Cu N6 O8
• 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: 8.1875 ± 0.0005 Å
• b: 8.7569 ± 0.0005 Å
• c: 9.8704 ± 0.0006 Å
• α: 94.856 ± 0.002°
• β: 103.393 ± 0.002°
• γ: 103.024 ± 0.002°
• Cell volume: 663.7 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No