Information card for entry 2242867

Structure parameters

• Chemical name: 2-(1<i>H</i>-Indol-3-yl)ethanaminium acetate hemihydrate
• Formula: C12 H17 N2 O2.5
• Calculated formula: C12 H17 N2 O2.5
• SMILES: [nH]1cc(CC[NH3+])c2c1cccc2.O=C([O-])C.O
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-(1<i>H</i>-indol-3-yl)ethanaminium acetate hemihydrate
• Authors of publication: Rajeswari, Balakrishnan; Santhi, Radhakrishnan; Sivajeyanthi, Palaniyappan; Balasubramani, Kasthuri
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• Pages of publication: 451 - 455
• a: 10.8328 ± 0.0002 Å
• b: 13.2452 ± 0.0002 Å
• c: 18.1426 ± 0.0003 Å
• α: 111.276 ± 0.001°
• β: 90.182 ± 0.001°
• γ: 90.125 ± 0.001°
• Cell volume: 2425.7 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes