Information card for entry 4032488

Structure parameters

• Formula: C9 H7 Br N2 O
• Calculated formula: C9 H7 Br N2 O
• SMILES: Brc1ccc(N(C(=O)C#N)C)cc1
• Title of publication: Transition-Metal-Free Conversion of Trifluoropropanamides into Cyanoformamides through C-CF3 Bond Cleavage and Nitrogenation.
• Authors of publication: Wang, Fang; Zhang, Tao; Tu, Hai-Yong; Zhang, Xing-Guo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 10.0199 ± 0.0017 Å
• b: 11.491 ± 0.002 Å
• c: 8.1689 ± 0.0014 Å
• α: 90°
• β: 100.574 ± 0.002°
• γ: 90°
• Cell volume: 924.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0274
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No