Information card for entry 2105239

Structure parameters

• Formula: C24 H34 N2 O12
• Calculated formula: C24 H34 N2 O12
• SMILES: c1c(ccc(c1)CC[NH3+])O.C(=O)(O)/C=C/C(=O)O.O=C([O-])/C=C/C(=O)[O-].O.c1(ccc(cc1)O)CC[NH3+].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: 8.8784 ± 0.0004 Å
• b: 8.9774 ± 0.0004 Å
• c: 9.4687 ± 0.0005 Å
• α: 116.911 ± 0.005°
• β: 97.833 ± 0.004°
• γ: 91.099 ± 0.004°
• Cell volume: 663.9 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No