Information card for entry 2233768

Structure parameters

• Common name: 4,6-dinitropyrogallol
• Chemical name: 4,6-Dinitrobenzene-1,2,3-triol
• Formula: C6 H4 N2 O7
• Calculated formula: C6 H4 N2 O7
• SMILES: c1c(c(c(c(c1N(=O)=O)O)O)O)N(=O)=O
• Title of publication: 4,6-Dinitropyrogallol
• Authors of publication: Neis, Christian; Merten, Günter J.; Hegetschweiler, Kaspar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o695
• a: 6.7612 ± 0.0014 Å
• b: 10.878 ± 0.002 Å
• c: 10.297 ± 0.002 Å
• α: 90°
• β: 92.75 ± 0.03°
• γ: 90°
• Cell volume: 756.5 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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 all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0889
• 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: Yes