Information card for entry 2105213

Structure parameters

• Formula: C8 H14 Cl N O6
• Calculated formula: C8 H14 Cl N O6
• SMILES: Cl(=O)(=O)(=O)[O-].Oc1ccc(cc1)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: 7.3939 ± 0.0003 Å
• b: 25.1222 ± 0.0011 Å
• c: 11.6847 ± 0.0004 Å
• α: 90°
• β: 90.896 ± 0.003°
• γ: 90°
• Cell volume: 2170.18 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No