Information card for entry 7208269

Structure parameters

• Common name: 5-nitrosalicylic acid monohydrate
• Chemical name: 5-nitro-2-hydroxobenzoic acid monohydrate
• Formula: C7 H5 N O5
• Calculated formula: C7 H5 N O5
• SMILES: c1(c(ccc(c1)N(=O)=O)O)C(=O)O
• Title of publication: Surprisingly complex supramolecular behaviour in the crystal structures of a family of mono-substituted salicylic acids
• Authors of publication: Montis, Riccardo; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5242
• a: 5.1246 ± 0.0005 Å
• b: 8.7762 ± 0.0008 Å
• c: 9.2674 ± 0.0009 Å
• α: 62.252 ± 0.006°
• β: 75.292 ± 0.006°
• γ: 82.654 ± 0.007°
• Cell volume: 356.76 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0734
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No