Information card for entry 7155765

Structure parameters

• Formula: C13 H6 F8 N2 O
• Calculated formula: C13 H6 F8 N2 O
• SMILES: FC(c1n[nH]c(c1)C(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
• Title of publication: Heptafluoroisopropyl diazomethane (i-C3F7CHN2): in situ generation and synthesis of pyrazoles
• Authors of publication: Mykhailiuk, Pavel K.
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.601 ± 0.002 Å
• b: 12.112 ± 0.002 Å
• c: 12.616 ± 0.002 Å
• α: 61.588 ± 0.017°
• β: 74.909 ± 0.016°
• γ: 90.027 ± 0.015°
• Cell volume: 1360.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1945
• Residual factor for significantly intense reflections: 0.1166
• Weighted residual factors for significantly intense reflections: 0.2876
• Weighted residual factors for all reflections included in the refinement: 0.3496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No