Information card for entry 2105245

Structure parameters

• Formula: C20 H32 N2 O10
• Calculated formula: C20 H32 N2 O10
• SMILES: Oc1ccc(cc1)CC[NH3+].Oc1ccc(cc1)CC[NH3+].O.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].O
• Title of publication: 42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation
• Authors of publication: Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: 453 - 464
• a: 11.6895 ± 0.0003 Å
• b: 7.7596 ± 0.0002 Å
• c: 12.3238 ± 0.0003 Å
• α: 90°
• β: 100.013 ± 0.002°
• γ: 90°
• Cell volume: 1100.81 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No