Information card for entry 2206142

Structure parameters

• Chemical name: 3,4-dichloronitrobenzene–aniline (2/1)
• Formula: C18 H13 Cl4 N3 O4
• Calculated formula: C18 H13 Cl4 N3 O4
• SMILES: Clc1cc(N(=O)=O)ccc1Cl.Clc1cc(N(=O)=O)ccc1Cl.Nc1ccccc1
• Title of publication: 3,4-Dichloro-1-nitrobenzene–aniline (2/1)
• Authors of publication: Sarah A. Barnett; Johnston, Andrea; Florence, Alastair J.; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2318 - o2319
• a: 6.9774 ± 0.0002 Å
• b: 10.1668 ± 0.0003 Å
• c: 27.6762 ± 0.0007 Å
• α: 90°
• β: 96.495 ± 0.002°
• γ: 90°
• Cell volume: 1950.69 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes