Information card for entry 7235570

Structure parameters

• Formula: C18 H24 N6 O
• Calculated formula: C18 H24 N6 O
• Title of publication: Condensed Fukui function predicts innate C‒H radical functionalization sites on multi-nitrogen containing fused arenes
• Authors of publication: Ma, Yuchi; Liang, Jin; Zhao, Dongmei; Chen, Yue-Lei; Shen, Jingkang; Xiong, Bing
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 33
• Pages of publication: 17262
• a: 10.079 ± 0.008 Å
• b: 11.523 ± 0.01 Å
• c: 15.799 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1835 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No