Information card for entry 4127884

Structure parameters

• Common name: NB11-3
• Formula: C14 H10 Br2 N2
• Calculated formula: C14 H10 Br2 N2
• SMILES: Brc1ccc2N=Nc3c(CCc2c1)cc(Br)cc3
• Title of publication: Oxidative Approach Enables Efficient Access to Cyclic Azobenzenes.
• Authors of publication: Maier, Martin S.; Hüll, Katharina; Reynders, Martin; Matsuura, Bryan S.; Leippe, Philipp; Ko, Tongil; Schäffer, Lukas; Trauner, Dirk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 43
• Pages of publication: 17295 - 17304
• a: 9.0147 ± 0.0003 Å
• b: 17.1183 ± 0.0005 Å
• c: 8.4172 ± 0.0003 Å
• α: 90°
• β: 99.812 ± 0.001°
• γ: 90°
• Cell volume: 1279.91 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No