Information card for entry 7229612

Structure parameters

• Chemical name: 1-(4-bromophenyl)-3-phenyltriazenide N1-oxide
• Formula: C12 H10 Br N3 O
• Calculated formula: C12 H10 Br N3 O
• SMILES: Brc1ccc(NN=N(=O)c2ccccc2)cc1
• 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: 6.2398 ± 0.0003 Å
• b: 9.7185 ± 0.0005 Å
• c: 19.5527 ± 0.001 Å
• α: 90°
• β: 96.462 ± 0.002°
• γ: 90°
• Cell volume: 1178.17 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No