Information card for entry 7247857

Structure parameters

• Formula: C9 H6 N2 O2
• Calculated formula: C9 H6 N2 O2
• SMILES: O=CNC(=O)c1ccc(cc1)C#N
• Title of publication: Sustainable electrocatalytic oxidation of N-alkylamides to acyclic imides using H2O
• Authors of publication: Qi, Jing; Wang, Xiyan; Wang, Gan; Dubbaka, Srinivas Reddy; O'Neill, Patrick; Ang, Hwee Ting; Wu, Jie
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 306 - 311
• a: 3.7781 ± 0.0002 Å
• b: 7.5804 ± 0.0003 Å
• c: 14.7776 ± 0.0006 Å
• α: 94.101 ± 0.002°
• β: 93.691 ± 0.002°
• γ: 96.948 ± 0.002°
• Cell volume: 417.9 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No