Information card for entry 2209420

Structure parameters

• Common name: 6-nitroguaiacol
• Chemical name: 2-methoxy-3-nitrophenol
• Formula: C7 H7 N O4
• Calculated formula: C7 H7 N O4
• SMILES: O(c1c(N(=O)=O)cccc1O)C
• Title of publication: 2-Methoxy-3-nitrophenol
• Authors of publication: Behrman, David M.; Behrman, E. J.; Parkin, Sean
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3119 - o3121
• a: 13.9581 ± 0.0002 Å
• b: 13.1337 ± 0.0006 Å
• c: 4.011 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 735.3 ± 0.13 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes