Information card for entry 7064294

Structure parameters

• Common name: caffeinium iodine dichloride
• Formula: C8 H11 Cl2 I N4 O2
• Calculated formula: C8 H11 Cl2 I N4 O2
• Title of publication: Supramolecular architectures in the reaction products of caffeine with dihalogens: crystal structures of the CT-adduct bis(caffeine)-diiodine and the caffeinium iodine dichloride salt.
• Authors of publication: Isaia, Francesco; Aragoni, Maria Carla; Arca, Massimiliano; Demartin, Francesco; Garau, Alessandra; Lippolis, Vito; Pivetta, Tiziana; Podda, Enrico
• Journal of publication: New Journal of Chemistry
• Year of publication: 2026
• a: 8.77 ± 0.003 Å
• b: 10.79 ± 0.002 Å
• c: 14.274 ± 0.007 Å
• α: 90°
• β: 91.77 ± 0.03°
• γ: 90°
• Cell volume: 1350.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No