Information card for entry 2004257

Structure parameters

• Formula: C8 H6 N2 O6
• Calculated formula: C8 H6 N2 O6
• Title of publication: 3-Hydroxy-2,6-dinitroacetophenone: an Unusual Substitution Pattern Resulting from Nitration of 3-Hydroxyacetophenone
• Authors of publication: Cristiano, M. L. S.; Johnstone, R. A. W.; Pratt, M. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2581 - 2583
• a: 7.813 ± 0.002 Å
• b: 12.708 ± 0.003 Å
• c: 9.392 ± 0.002 Å
• α: 90°
• β: 101.14 ± 0.02°
• γ: 90°
• Cell volume: 914.9 ± 0.4 ų
• Cell temperature: 24 K
• Ambient diffraction temperature: 24 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.0766
• Goodness-of-fit parameter for significantly intense reflections: 2.982
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No