Information card for entry 2011916

Structure parameters

• Chemical name: 3,5-dinitroaniline
• Formula: C6 H5 N3 O4
• Calculated formula: C6 H5 N3 O4
• SMILES: c1(cc(cc(c1)N(=O)=O)N(=O)=O)N
• Title of publication: Hydrogen bonding in substituted nitroanilines: isolated nets in 1,3-diamino-4-nitrobenzene and continuously interwoven nets in 3,5-dinitroaniline
• Authors of publication: Glidewell, Christopher; Cannon, Debbie; Quesada, Antonio; Low, John N.; McWilliam, Susan A.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 455 - 458
• a: 8.5377 ± 0.0006 Å
• b: 14.0119 ± 0.0009 Å
• c: 12.7071 ± 0.0008 Å
• α: 90°
• β: 90.899 ± 0.002°
• γ: 90°
• Cell volume: 1519.96 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1412
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No