Information card for entry 2004814

Structure parameters

• Chemical name: 7-nitro-8-hydroxyquinoline-5-sulfonic acid monohydrate
• Formula: C9 H8 N2 O7 S
• Calculated formula: C9 H8 N2 O7 S
• SMILES: [nH+]1cccc2c(S(=O)(=O)[O-])cc(N(=O)=O)c(O)c12.O
• Title of publication: 8-Hydroxy-7-nitroquinoline-5-sulfonic Acid Monohydrate
• Authors of publication: Balasubramanian, T. P.; Thomas Muthiah, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 1017 - 1019
• a: 7.8849 ± 0.0012 Å
• b: 8.2625 ± 0.0015 Å
• c: 9.975 ± 0.002 Å
• α: 86.11 ± 0.02°
• β: 66.88 ± 0.02°
• γ: 65.741 ± 0.013°
• Cell volume: 541.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for all reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.0783
• Goodness-of-fit parameter for all reflections: 1.084
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No