Information card for entry 1547236

Structure parameters

• Formula: C18 H18 Cl Co F N O2
• Calculated formula: C18 H18 Cl Co F N O2
• SMILES: [Co]12345(N(Cl)C(=O)c6ccc(F)cc16)([c]1([c]3([c]4([c]5([c]21C)C)C)C)C)C#[O]
• Title of publication: Direct Access to Cobaltacycles via C-H Activation: N-Chloroamide-Enabled Room-Temperature Synthesis of Heterocycles.
• Authors of publication: Yu, Xiaolong; Chen, Kehao; Guo, Shan; Shi, Pengfei; Song, Chao; Zhu, Jin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5348 - 5351
• a: 13.6337 ± 0.0007 Å
• b: 14.573 ± 0.0007 Å
• c: 17.0961 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3396.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No