Information card for entry 7247703

Structure parameters

• Formula: C13 H8 F7 N3
• Calculated formula: C13 H8 F7 N3
• SMILES: FC(F)(C(/C=C(N)/c1ccc(cc1)C#N)=N)C(F)(F)C(F)(F)F
• Title of publication: Water-promoted defluorinative synthesis of fluoroalkylated 1,5-diazapentadienes by using (NH4)2CO3 as an NH2 and NH source
• Authors of publication: Han, Wei; Chen, Yu-Lan; Tang, Xi; Zhou, Jie; Ma, Mengtao; Shen, Zhi-Liang; Chu, Xue-Qiang
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 23
• Pages of publication: 9672 - 9679
• a: 11.5372 ± 0.0011 Å
• b: 11.7335 ± 0.0009 Å
• c: 10.3893 ± 0.0009 Å
• α: 90°
• β: 104.132 ± 0.009°
• γ: 90°
• Cell volume: 1363.9 ± 0.2 ų
• Cell temperature: 199.99 ± 0.1 K
• Ambient diffraction temperature: 199.99 ± 0.1 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: 0.0479
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No