Information card for entry 2008078

Structure parameters

• Common name: 1,3-bis(3-nitrophenyl)-1-triazene
• Chemical name: 1,3-bis(3-nitrophenyl)-1-triazene
• Formula: C12 H9 N5 O4
• Calculated formula: C12 H9 N5 O4
• SMILES: O=N(=O)c1cccc(NN=Nc2cccc(N(=O)=O)c2)c1
• Title of publication: 1,3-Bis(3-nitrophenyl)triazene
• Authors of publication: Zhang, De-Chun; Fei, Zheng-Hao; Zhang, Tian-Zhu; Zhang, Yan-Qiu; Yu, Kai-Bei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 102 - 104
• a: 12.676 ± 0.002 Å
• b: 5.341 ± 0.001 Å
• c: 19.493 ± 0.002 Å
• α: 90°
• β: 107.42 ± 0.01°
• γ: 90°
• Cell volume: 1259.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections: 0.1184
• Weighted residual factors for significantly intense reflections: 0.0923
• Goodness-of-fit parameter for all reflections: 0.901
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No