Information card for entry 7208435

Structure parameters

• Formula: C12 H9 I5 N4 S
• Calculated formula: C12 H9 I5 N4.002 S1.018
• Title of publication: Cationic and anionic 1D chains based on NH+⋯N charge-assisted hydrogen bonds in bipyridyl derivatives and polyiodides
• Authors of publication: Aragoni, M. Carla; Arca, Massimiliano; Caltagirone, Claudia; Castellano, Carlo; Demartin, Francesco; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Montis, Riccardo; Pintus, Anna
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 5809
• a: 15.91 ± 0.001 Å
• b: 8.392 ± 0.001 Å
• c: 16.09 ± 0.001 Å
• α: 90°
• β: 101.14 ± 0.01°
• γ: 90°
• Cell volume: 2107.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.624
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No