Information card for entry 7229610

Structure parameters

• Chemical name: 1,3-bis(phenyl)triazene N3-hyroxide
• Formula: C12 H11 N3 O
• Calculated formula: C12 H11 N3 O
• SMILES: c1(ccccc1)N(=NNc1ccccc1)=O
• Title of publication: Understanding the crystalline formation of triazene N-oxides and the role of halogen⋯π interactions
• Authors of publication: Martins, Marcos A. P.; Salbego, Paulo R. S.; de Moraes, Guilherme A.; Bender, Caroline R.; Zambiazi, Priscilla J.; Orlando, Tainára; Pagliari, Anderson B.; Frizzo, Clarissa P.; Hörner, Manfredo
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 96
• a: 5.4917 ± 0.0005 Å
• b: 16.1489 ± 0.0013 Å
• c: 12.4976 ± 0.001 Å
• α: 90°
• β: 100.382 ± 0.007°
• γ: 90°
• Cell volume: 1090.2 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2174
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No