Information card for entry 7233543

Structure parameters

• Common name: (+/-)Synephrine Terephthalic acid (1:0.5) monohydrate
• Formula: C13 H18 N O5
• Calculated formula: C13 H18 N O5
• Title of publication: Cation∙∙∙Cation Hydrogen Bonds in Synephrine Salts: A Typical Interaction in an Unusual Environment.
• Authors of publication: Dash, Sibananda G.; Thakur, Tejender S.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2019
• a: 15.4695 ± 0.0012 Å
• b: 11.6758 ± 0.0005 Å
• c: 15.9648 ± 0.001 Å
• α: 90°
• β: 112.858 ± 0.008°
• γ: 90°
• Cell volume: 2657.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No