Information card for entry 7130406

Structure parameters

• Formula: C31 H22 F6 N3 P
• Calculated formula: C31 H22 F6 N3 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[n+]12c(c3c(c(c1c1ccccc1)c1ccccc1)ccc1c3cccc1)c1c(nc2)n(cc1)C
• Title of publication: Hydrogen Evolution Enabled Rhodaelectro-Catalyzed [4+2] Annulations of Purines and 7-Deazapurines with Alkynes
• Authors of publication: Xu, Chao; Zhang, Zhensheng; Liu, Tao; Zhang, Wangqin; Zhong, Weihui; Ling, Fei
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.087 ± 0.002 Å
• b: 11.905 ± 0.003 Å
• c: 28.081 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2703.5 ± 1.2 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1526
• Residual factor for significantly intense reflections: 0.1275
• Weighted residual factors for significantly intense reflections: 0.3305
• Weighted residual factors for all reflections included in the refinement: 0.3474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No