Information card for entry 2312302

Structure parameters

• Common name: Dopamine 4-nitrobenzoate
• Chemical name: 2-(3,4-Dihydroxyphenyl)ethan-1-aminium 4-nitrobenzoate
• Formula: C15 H16 N2 O6
• Calculated formula: C15 H16 N2 O6
• 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: 7.4993 ± 0.0002 Å
• b: 18.5051 ± 0.0005 Å
• c: 10.761 ± 0.0003 Å
• α: 90°
• β: 99.628 ± 0.003°
• γ: 90°
• Cell volume: 1472.33 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes