Information card for entry 7235569

Structure parameters

• Formula: C12 H17 N3
• Calculated formula: C12 H17 N3
• 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: 13.087 ± 0.002 Å
• b: 11.462 ± 0.002 Å
• c: 15.654 ± 0.003 Å
• α: 90°
• β: 92.333 ± 0.008°
• γ: 90°
• Cell volume: 2346.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1157
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No