Information card for entry 7228661

Structure parameters

• Formula: C5 H8 Br I N2 O S
• Calculated formula: C5 H8 Br I N2 O S
• SMILES: I[S]=C1NC(C(=O)N1)(C)C.[Br-]
• 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: 7.786 ± 0.003 Å
• b: 8.719 ± 0.004 Å
• c: 9.403 ± 0.004 Å
• α: 62.62 ± 0.04°
• β: 89.52 ± 0.04°
• γ: 66.88 ± 0.04°
• Cell volume: 509.6 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.323
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No