Information card for entry 2225957

Structure parameters

• Chemical name: 4-(4-Nitrobenzyl)pyridinium 5-nitrosalicylate
• Formula: C19 H15 N3 O7
• Calculated formula: C19 H15 N3 O7
• SMILES: O=N(=O)c1ccc(Cc2cc[nH+]cc2)cc1.Oc1c(cc(N(=O)=O)cc1)C(=O)[O-]
• Title of publication: 4-(4-Nitrobenzyl)pyridinium 5-nitrosalicylate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1173
• a: 8.3287 ± 0.0005 Å
• b: 10.8219 ± 0.0007 Å
• c: 11.3896 ± 0.0008 Å
• α: 65.16 ± 0.006°
• β: 88.286 ± 0.005°
• γ: 70.553 ± 0.006°
• Cell volume: 871.17 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes