Information card for entry 7155770

Structure parameters

• Formula: C11 H11 F7 N2 O
• Calculated formula: C11 H11 F7 N2 O
• SMILES: FC(c1n[nH]c(c1)C(=O)C(C)(C)C)(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: 11.7601 ± 0.0006 Å
• b: 10.6895 ± 0.0004 Å
• c: 11.2243 ± 0.0007 Å
• α: 90°
• β: 110.252 ± 0.006°
• γ: 90°
• Cell volume: 1323.77 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0848
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No