Information card for entry 2213314

Structure parameters

• Chemical name: 5-hydroxynaphthalen-1-aminium 2-carboxy-4,6-dinitrophenolate monohydrate
• Formula: C17 H15 N3 O9
• Calculated formula: C17 H15 N3 O9
• SMILES: Oc1cccc2c([NH3+])cccc12.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)O.O
• Title of publication: The 1:1 proton-transfer monohydrate salt of 3,5-dinitrosalicylic acid with 1-amino-5-hydroxynaphthalene
• Authors of publication: Graham Smith; Urs D. Wermuth; David J. Young; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2517 - o2519
• a: 27.324 ± 0.006 Å
• b: 8.879 ± 0.004 Å
• c: 7.037 ± 0.004 Å
• α: 90°
• β: 94.98 ± 0.03°
• γ: 90°
• Cell volume: 1700.8 ± 1.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1703
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes