Information card for entry 7056284

Structure parameters

• Formula: C13 H7 F3 N4 O6
• Calculated formula: C13 H7 F3 N4 O6
• SMILES: FC(F)(F)c1cc(Nc2c(N(=O)=O)cc(N(=O)=O)cc2)ccc1N(=O)=O
• Title of publication: Efficient Synthetic route to Aromatic Secondary Amines via Pd/RuPhos/TBAB Catalyzed Cross Coupling
• Authors of publication: GAUR, PINKI; Bhaskar Yamjala, Kanka Durga; Banerjee, Shaibal
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 6523 - 6529
• a: 8.0718 ± 0.0006 Å
• b: 8.2115 ± 0.0007 Å
• c: 11.4425 ± 0.0009 Å
• α: 76.477 ± 0.003°
• β: 82.582 ± 0.003°
• γ: 70.713 ± 0.003°
• Cell volume: 694.9 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No