Information card for entry 7228660

Structure parameters

• Formula: C6 H10 I N2 O S
• Calculated formula: C6 H10 I N2 O S
• Title of publication: Hydrogen- and halogen-bond cooperativity in determining the crystal packing of dihalogen Charge-Transfer adducts: a study case from heterocyclic pentatomic chalcogenone donors
• Authors of publication: Lippolis, Vito; Aragoni, Maria Carla; Arca, Massimiliano; Isaia, Francesco; Demartin, Francesco; Bauza, Antonio; Frontera, Antonio; Montis, Riccardo
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 8.8008 ± 0.001 Å
• b: 10.319 ± 0.002 Å
• c: 11.1239 ± 0.001 Å
• α: 90°
• β: 96.59 ± 0.01°
• γ: 90°
• Cell volume: 1003.5 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0252
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No