Information card for entry 2201631

Structure parameters

• Common name: Benzylammonium 3,5-dinitrosalicylate
• Formula: C14 H13 N3 O7
• Calculated formula: C14 H13 N3 O7
• SMILES: [O-]c1c(cc(cc1N(=O)=O)N(=O)=O)C(=O)O.[NH3+]Cc1ccccc1
• Title of publication: The 1:1 proton-transfer compound of benzylamine with 3,5-dinitrosalicylic acid
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o845 - o847
• a: 10.953 ± 0.015 Å
• b: 11.45 ± 0.008 Å
• c: 7.118 ± 0.004 Å
• α: 94.56 ± 0.05°
• β: 105.61 ± 0.07°
• γ: 117.61 ± 0.06°
• Cell volume: 739.7 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.14
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes