Information card for entry 7208436

Structure parameters

• Formula: C12 H9 Br2 I N4 S
• Calculated formula: C12 H9 Br2 I N3.998 S0.986
• 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: 11.773 ± 0.002 Å
• b: 8.06 ± 0.001 Å
• c: 18.058 ± 0.003 Å
• α: 90°
• β: 108.44 ± 0.01°
• γ: 90°
• Cell volume: 1625.5 ± 0.4 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: 0.0416
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No