Information card for entry 8102314

Structure parameters

• Formula: C6 H4 N2 O7
• Calculated formula: C6 H4 N2 O7
• SMILES: c1(c(cc(c(c1O)N(=O)=O)O)O)N(=O)=O
• Title of publication: Crystal structure of 2,4-dinitro-1,3,5-benzenetriol, C6H4N2O7
• Authors of publication: Thomas Schweitzer; Daphne Taylor; Gregory Choppin; Christian Neis; Kaspar Hegetschweiler
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 4
• Pages of publication: 369
• a: 6.4015 ± 0.0003 Å
• b: 4.837 ± 0.0002 Å
• c: 11.7979 ± 0.0006 Å
• α: 90°
• β: 93.248 ± 0.003°
• γ: 90°
• Cell volume: 364.72 ± 0.03 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No