Information card for entry 2216954

Structure parameters

• Chemical name: Indole-3-thiouronium iodide
• Formula: C9 H10 I N3 S
• Calculated formula: C9 H10 I N3 S
• SMILES: S(c1c[nH]c2ccccc12)C(=[NH2+])N.[I-]
• Title of publication: Indole-3-thiouronium iodide
• Authors of publication: Lutz, Martin; Spek, Anthony L.; Geer, Erwin P. L. van der; van Koten, Gerard; Klein Gebbink, Robertus J. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o195 - o195
• a: 10.5098 ± 0.0002 Å
• b: 10.6264 ± 0.0003 Å
• c: 10.6951 ± 0.0004 Å
• α: 90°
• β: 102.648 ± 0.002°
• γ: 90°
• Cell volume: 1165.46 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes