Information card for entry 1513075

Structure parameters

• Common name: tyramine monohydrate
• Formula: C14 H23 N4 O6
• Calculated formula: C16 H21 N2 O3
• SMILES: Oc1ccc(CCN)cc1.O
• Title of publication: Solid-state Raman spectra of non-centrosymmetric crystals – theoretical vs. experimental study towards an application in THz-regime
• Authors of publication: Ivanova, Bojidarka
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2012
• Journal volume: 1016
• Pages of publication: 47
• a: 10.466 ± 0.006 Å
• b: 18.241 ± 0.011 Å
• c: 8.265 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1577.9 ± 1.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No