Information card for entry 7155755

Structure parameters

• Formula: C3 Br N
• Calculated formula: C3 Br N
• SMILES: C(#CC#N)Br
• Title of publication: One-step synthesis of conjugated enynenitriles from bromocyanoacetylene.
• Authors of publication: Ligny, Romain; Gauthier, Etienne S.; Yáñez, Manuel; Roisnel, Thierry; Guillemin, Jean-Claude; Trolez, Yann
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• a: 5.095 ± 0.001 Å
• b: 6.1734 ± 0.0013 Å
• c: 6.2035 ± 0.0014 Å
• α: 90°
• β: 95.735 ± 0.009°
• γ: 90°
• Cell volume: 194.14 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No