Information card for entry 7129005

Structure parameters

• Formula: C16 H13 F6 N5 O
• Calculated formula: C16 H13 F6 N5 O
• SMILES: Fc1c(F)cc(C[C@H]2N[C@@H]3N(C(=O)C2)CCn2c3nnc2C(F)(F)F)c(F)c1
• Title of publication: A soluble iron(II)-phthalocyanine-catalyzed intramolecular C(sp³)-H amination with alkyl azides.
• Authors of publication: You, Tingjie; Zeng, Si-Hao; Fan, Jianqiang; Wu, Liangliang; Kang, Fangyuan; Liu, Yungen; Che, Chi-Ming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 82
• Pages of publication: 10711 - 10714
• a: 4.6849 ± 0.0008 Å
• b: 5.6677 ± 0.001 Å
• c: 15.258 ± 0.003 Å
• α: 98.838 ± 0.006°
• β: 91.269 ± 0.006°
• γ: 93.319 ± 0.006°
• Cell volume: 399.46 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No