Information card for entry 2023133

Structure parameters

• Chemical name: 4,4'-(Disulfanediyl)dipyridinium chloride triiodide
• Formula: C10 H10 Cl I3 N2 S2
• Calculated formula: C10 H10 Cl I3 N2 S2
• SMILES: I[I-]I.[Cl-].S(Sc1cc[nH+]cc1)c1cc[nH+]cc1
• Title of publication: Crystal structure of 4,4′-(disulfanediyl)dipyridinium chloride triiodide
• Authors of publication: Podda, Enrico; Aragoni, M. Carla; Caltagirone, Claudia; De Filippo, Greta; Garau, Alessandra; Lippolis, Vito; Mancini, Annalisa; Pintus, Anna; Orton, James B.; Coles, Simon J.; Arca, Massimiliano
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• a: 12.9631 ± 0.0011 Å
• b: 11.3802 ± 0.0005 Å
• c: 13.1675 ± 0.0011 Å
• α: 90°
• β: 117.624 ± 0.006°
• γ: 90°
• Cell volume: 1721.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No