Information card for entry 2211872

Structure parameters

• Chemical name: Tryptaminium dihydrogenphospate
• Formula: C10 H15 N2 O4 P
• Calculated formula: C10 H15 N2 O4 P
• SMILES: [nH]1cc(CC[NH3+])c2ccccc12.P(=O)([O-])(O)O
• Title of publication: 2-(Indol-3-yl)ethylammonium dihydrogenphosphate
• Authors of publication: T. Kolev; M. Spiteller; T. van Almsick; H. Mayer-Figge; W.S. Sheldrick
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o179 - o181
• a: 9.4345 ± 0.0013 Å
• b: 8.607 ± 0.003 Å
• c: 28.973 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2352.7 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes