Information card for entry 2312304

Structure parameters

• Common name: Dopamine 4-hydroxybenzenesulfonate monohydrate
• Chemical name: 2-(3,4-Dihydroxyphenyl)ethan-1-aminium 4-hydroxybenzenesulfonate monohydrate
• Formula: C14 H19 N O7 S
• Calculated formula: C14 H19 N O7 S
• 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: 17.4085 ± 0.0008 Å
• b: 11.9234 ± 0.0005 Å
• c: 7.6779 ± 0.0003 Å
• α: 90°
• β: 95.273 ± 0.004°
• γ: 90°
• Cell volume: 1586.95 ± 0.12 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: 0.0718
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes