Information card for entry 7229609

Structure parameters

• Chemical name: Synthesis of 1-(4-fluorphenyl)-3-phenyltriazenide N1-oxide
• Formula: C12 H10 F N3 O
• Calculated formula: C12 H10 F N3 O
• SMILES: Fc1ccc(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: 9.6487 ± 0.0015 Å
• b: 5.2866 ± 0.0007 Å
• c: 11.1382 ± 0.0019 Å
• α: 90°
• β: 110.361 ± 0.005°
• γ: 90°
• Cell volume: 532.65 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No