Information card for entry 7225042

Structure parameters

• Common name: L-tyrosiniumpolyiodide hydrate
• Chemical name: compound 1
• Formula: C18 H25 I8 N2 O6.5
• Calculated formula: C18 H25 I8 N2 O6.5
• SMILES: [NH3+][C@H](C(=O)O)Cc1ccc(O)cc1.[NH3+][C@H](C(=O)O)Cc1ccc(O)cc1.O.I[I-]I.II.I[I-]I
• Title of publication: Stabilization of polyiodide chains via anion⋯anion interactions: experiment and theory
• Authors of publication: Lamberts, Kevin; Handels, Philipp; Englert, Ulli; Aubert, Emmanuel; Espinosa, Enrique
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 3832
• a: 11.8549 ± 0.0013 Å
• b: 16.4789 ± 0.0018 Å
• c: 17.32 ± 0.0019 Å
• α: 90°
• β: 101.091 ± 0.002°
• γ: 90°
• Cell volume: 3320.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No