Information card for entry 2204620

Structure parameters

• Chemical name: 2-Acetamido-4,5-dinitrotoluene
• Formula: C9 H9 N3 O5
• Calculated formula: C9 H9 N3 O5
• SMILES: c1(c(cc(c(c1)NC(=O)C)C)N(=O)=O)N(=O)=O
• Title of publication: 2-Acetamido-4,5-dinitrotoluene: a test molecule for the CCDC `Blind Structure Prediction Test, 2004'
• Authors of publication: Watkin, David J.; Motherwell, W. D. S.; Copper, Richard I.; Pantos, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2295 - o2297
• a: 12.5693 ± 0.0004 Å
• b: 4.8531 ± 0.0001 Å
• c: 17.2663 ± 0.0005 Å
• α: 90°
• β: 99.1624 ± 0.0015°
• γ: 90°
• Cell volume: 1039.81 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.051
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes