Information card for entry 2201042

Structure parameters

• Formula: C15 H15 N3 O8
• Calculated formula: C15 H15 N3 O8
• SMILES: Oc1cc(ccc1O)CC[NH3+].[O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: 2-(3,4-Dihydroxyphenyl)ethylammonium 3,5-dinitrobenzoate
• Authors of publication: Ohba, Shigeru; Ito, Yoshikatsu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o586 - o587
• a: 11.392 ± 0.001 Å
• b: 11.644 ± 0.001 Å
• c: 6.7552 ± 0.0003 Å
• α: 103.233 ± 0.006°
• β: 97.756 ± 0.007°
• γ: 113.585 ± 0.008°
• Cell volume: 773.21 ± 0.12 ų
• Cell temperature: 250 ± 1 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 significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No