Information card for entry 2200578

Structure parameters

• Common name: (8-quinolinyl)urea 3,5-dinitrosalicylate (1:1)
• Formula: C17 H13 N5 O8
• Calculated formula: C17 H13 N5 O8
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)O.O=C(Nc1cccc2ccc[nH+]c12)N
• Title of publication: The 1:1 proton-transfer complex of 3,5-dinitrosalicylic acid with (8-quinolinyl)urea
• Authors of publication: Smith, Graham; Bott, Raymond C.; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: o895 - o897
• a: 13.061 ± 0.002 Å
• b: 13.898 ± 0.002 Å
• c: 4.891 ± 0.0017 Å
• α: 93.33 ± 0.02°
• β: 93.21 ± 0.02°
• γ: 101.764 ± 0.014°
• Cell volume: 865.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes