Information card for entry 2105217

Structure parameters

• Formula: C18 H28 N2 O8 S2
• Calculated formula: C18 H28 N2 O8 S2
• SMILES: c1(ccc(cc1)O)CC[NH3+].C(S(=O)(=O)[O-])CS(=O)(=O)[O-].c1(ccc(cc1)O)CC[NH3+]
• 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: 9.5614 ± 0.0003 Å
• b: 9.5543 ± 0.0003 Å
• c: 22.7766 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2080.7 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No