Information card for entry 4025117

Structure parameters

• Formula: C23 H12 F6 N2 O2
• Calculated formula: C23 H12 F6 N2 O2
• SMILES: n12c(nc(c1C(=C(C(=C(C(=C2F)F)F)F)F)F)C(=O)OCc1ccccc1)c1ccccc1
• Title of publication: Carbene Reactivity of 4-Diazo-4H-imidazoles toward Nucleophiles and Aromatic Compounds
• Authors of publication: Matthew R. Smith; Alexander J. Blake; Christopher J. Hayes; Malcolm F. G. Stevens; Christopher J. Moody
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 9372 - 9380
• a: 8.4982 ± 0.0007 Å
• b: 10.9169 ± 0.0009 Å
• c: 11.4853 ± 0.001 Å
• α: 114.378 ± 0.002°
• β: 93.584 ± 0.002°
• γ: 97.782 ± 0.002°
• Cell volume: 953.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No