Information card for entry 2239359

Structure parameters

• Chemical name: 2-(3,4-dihydroxyphenyl)ethanaminium nitrate
• Formula: C8 H12 N2 O5
• Calculated formula: C8 H12 N2 O5
• SMILES: Oc1cc(CC[NH3+])ccc1O.O=N(=O)[O-]
• Title of publication: Dopaminium nitrate
• Authors of publication: Gatfaoui, Sofian; Marouani, Houda; Roisnel, Thierry; Dhaouadi, Hassouna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o571 - o572
• a: 8.3066 ± 0.0004 Å
• b: 10.4856 ± 0.0005 Å
• c: 11.2303 ± 0.0007 Å
• α: 79.623 ± 0.002°
• β: 89.868 ± 0.002°
• γ: 82.357 ± 0.002°
• Cell volume: 953.37 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes