Information card for entry 2312303

Structure parameters

• Common name: Dopamine ethanedisulfonate
• Chemical name: 2-(3,4-Dihydroxyphenyl)ethan-1-aminium ethane-1,2-disulfonate
• Formula: C18 H28 N2 O10 S2
• Calculated formula: C18 H28 N2 O10 S2
• Title of publication: A structural comparison of salt forms of dopamine with the structures of other phenylethylamines.
• Authors of publication: Kennedy, Alan R.; Cruickshank, Laura; Maher, Pamela; McKinnon, Zoe
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 10
• a: 10.6328 ± 0.0005 Å
• b: 8.5651 ± 0.0005 Å
• c: 23.8669 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2173.6 ± 0.2 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: 0.0479
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes