Information card for entry 1560295

Structure parameters

• Common name: 5-Hydroxy-<i>N</i>,<i>N</i>,<i>N</i>-trimethyltryptammonium iodide
• Chemical name: [2-(5-Hydroxy-1<i>H</i>-indol-3-yl)ethyl]trimethylazanium iodide
• Formula: C13 H19 I N2 O
• Calculated formula: C13 H19 I N2 O
• SMILES: [I-].Oc1ccc2[nH]cc(c2c1)CC[N+](C)(C)C
• Title of publication: Bufotenidinium iodide
• Authors of publication: Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 2
• Pages of publication: x210123
• a: 8.9944 ± 0.0004 Å
• b: 11.325 ± 0.0006 Å
• c: 14.4042 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1467.23 ± 0.12 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0141
• Residual factor for significantly intense reflections: 0.0132
• Weighted residual factors for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections included in the refinement: 0.0317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes