Information card for entry 2218869

Structure parameters

• Chemical name: 5-Hydroxy-8-nitro-1,4-naphthoquinone
• Formula: C10 H5 N O5
• Calculated formula: C10 H5 N O5
• SMILES: Oc1ccc(N(=O)=O)c2C(=O)C=CC(=O)c12
• Title of publication: 5-Hydroxy-8-nitro-1,4-naphthoquinone
• Authors of publication: Tan, Daniel Teoh-Chuan; Osman, Hasnah; Kamaruddin, Azlina Harun; Kia, Reza; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1523 - o1524
• a: 8.6809 ± 0.0002 Å
• b: 8.425 ± 0.0002 Å
• c: 12.1845 ± 0.0003 Å
• α: 90°
• β: 93.946 ± 0.001°
• γ: 90°
• Cell volume: 889.02 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes