Information card for entry 7240814

Structure parameters

• Formula: C7 H5 F2 N O
• Calculated formula: C7 H5 F2 N O
• SMILES: c1c(cc(cc1F)NC=O)F
• Title of publication: Tetracoordinate borates as catalysts for reductive formylation of amines with carbon dioxide
• Authors of publication: Jiang, Xiaolin; Huang, Zijun; Makha, Mohamed; Du, Chen-Xia; Zhao, Dongmei; Wang, Fang; Li, Yuehui
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 16
• Pages of publication: 5317 - 5324
• a: 4.352 ± 0.0008 Å
• b: 10.59 ± 0.002 Å
• c: 14.532 ± 0.003 Å
• α: 90°
• β: 98.269 ± 0.002°
• γ: 90°
• Cell volume: 662.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No