Information card for entry 1544205

Structure parameters

• Formula: C17 H13 N3 O2
• Calculated formula: C17 H13 N3 O2
• SMILES: N(=O)(=O)c1ccc(Nc2ccccc2c2ncccc2)cc1
• Title of publication: Au(iii)-aryl intermediates in oxidant-free C‒N and C‒O cross-coupling catalysis
• Authors of publication: Serra, Jordi; Parella, Teodor; Ribas, Xavi
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 946
• a: 13.283 ± 0.002 Å
• b: 13.585 ± 0.002 Å
• c: 7.6811 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1386.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No