Information card for entry 1512177

Structure parameters

• Formula: C25 H24 N8 O2
• Calculated formula: C25 H24 N8 O2
• SMILES: O=N(=O)c1c2N(c3nc(N(c4nc(N(c5nc(N(c1ccc2)C)ccc5)C)ccc4)C)ccc3)C
• Title of publication: Cu(OTf)2-Catalyzed Selective Arene C-H Bond Hydroxylation and Nitration with KNO2 as an Ambident O- and N-Nucleophile via a Cu(II)-Cu(III)-Cu(I) Mechanism.
• Authors of publication: Zhang, Hu; Zhao, Liang; Wang, De-Xian; Wang, Mei-Xiang
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 3836 - 3839
• a: 10.295 ± 0.002 Å
• b: 13.858 ± 0.003 Å
• c: 35.376 ± 0.007 Å
• α: 90°
• β: 92.18 ± 0.03°
• γ: 90°
• Cell volume: 5043.4 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.124
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No