Information card for entry 2216952

Structure parameters

• Chemical name: Indole-3-thiouronium nitrate
• Formula: C9 H10 N4 O3 S
• Calculated formula: C9 H10 N4 O3 S
• SMILES: S(c1c[nH]c2ccccc12)C(=[NH2+])N.O=N(=O)[O-]
• Title of publication: Indole-3-thiouronium nitrate
• Authors of publication: Lutz, Martin; Spek, Anthony L.; van der Geer, Erwin P. L.; 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: o194 - o194
• a: 12.0524 ± 0.0002 Å
• b: 8.7395 ± 0.0001 Å
• c: 21.1893 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2231.91 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes