Information card for entry 4027355

Structure parameters

• Formula: C20 H17 N5 O5
• Calculated formula: C20 H17 N5 O5
• SMILES: O1c2ccc(cc2C=C[C@H]1[C@H](C)C/C=N/Nc1c(N(=O)=O)cc(N(=O)=O)cc1)C#N.O1c2ccc(cc2C=C[C@@H]1[C@@H](C)C/C=N/Nc1c(N(=O)=O)cc(N(=O)=O)cc1)C#N
• Title of publication: Aromatic Cations from Oxidative Carbon-Hydrogen Bond Cleavage in Bimolecular Carbon-Carbon Bond Forming Reactions
• Authors of publication: Dane J. Clausen; Paul E. Floreancig
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6574 - 6582
• a: 5.651 ± 0.002 Å
• b: 11.88 ± 0.007 Å
• c: 15.389 ± 0.008 Å
• α: 109.06 ± 0.03°
• β: 100.31 ± 0.04°
• γ: 90.81 ± 0.03°
• Cell volume: 957.8 ± 0.9 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: 0.2896
• Residual factor for significantly intense reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.2759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No