Information card for entry 2229754

Structure parameters

• Common name: N-picryl(phenylazo)aniline
• Chemical name: 2,4,6-Trinitro-<i>N</i>-[4-(phenyldiazenyl)phenyl]aniline
• Formula: C18 H12 N6 O6
• Calculated formula: C18 H12 N6 O6
• SMILES: O=N(=O)c1c(Nc2ccc(N=Nc3ccccc3)cc2)c(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: 2,4,6-Trinitro-<i>N</i>-[4-(phenyldiazenyl)phenyl]aniline
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o948
• a: 7.4255 ± 0.0004 Å
• b: 7.6613 ± 0.0004 Å
• c: 16.151 ± 0.0009 Å
• α: 90°
• β: 98.16 ± 0.005°
• γ: 90°
• Cell volume: 909.51 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes