Information card for entry 7105999

Structure parameters

• Formula: C9 H6 Br F N
• Calculated formula: C9 Br F N
• SMILES: Br/C(=C\C#N)c1ccc(F)cc1
• Title of publication: Gallium (III)-catalysed Bromocyanation of Alkynes: Regio- and Stereoselective Synthesis of b-Bromo-a,b-unsaturated Nitriles
• Authors of publication: Masahito Murai; Ryo Hatano; Sachie Kitabata; Kouichi Ohe
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2375
• a: 7.46 ± 0.004 Å
• b: 9.197 ± 0.005 Å
• c: 12.279 ± 0.007 Å
• α: 83.758 ± 0.018°
• β: 86.002 ± 0.016°
• γ: 79.445 ± 0.015°
• Cell volume: 822.2 ± 0.8 ų
• Cell temperature: 153.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No