Information card for entry 8103365

Structure parameters

• Formula: C14 H13 N3 O4
• Calculated formula: C14 H13 N3 O4
• SMILES: c1ccccc1N(CC)c1c(cc(cc1)N(=O)=O)N(=O)=O
• Title of publication: Crystal structure of 2,4-dinitro-N,N-ethylphenylaniline, C14H13N3O4
• Authors of publication: Jian-Guo Wang; Ying-Quan Zou
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 177
• a: 8.0781 ± 0.0011 Å
• b: 16.109 ± 0.002 Å
• c: 10.6222 ± 0.0013 Å
• α: 90°
• β: 102.001 ± 0.002°
• γ: 90°
• Cell volume: 1352.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No