Information card for entry 7057868

Structure parameters

• Formula: C18 H3 Cu F16 N4
• Calculated formula: C18 H3 Cu F16 N4
• Title of publication: Copper(i)-based oxidation of polycyclic aromatic hydrocarbons and product elucidation using vacuum ultraviolet spectroscopy and theoretical spectral calculations
• Authors of publication: Ponduru, Tharun T.; Qiu, Changling; Mao, James X.; Leghissa, Allegra; Smuts, Jonathan; Schug, Kevin A.; Dias, H. V. Rasika
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 19442
• a: 8.802 ± 0.002 Å
• b: 9.701 ± 0.002 Å
• c: 13.814 ± 0.003 Å
• α: 103.683 ± 0.008°
• β: 90.251 ± 0.009°
• γ: 107.23 ± 0.008°
• Cell volume: 1091.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.5 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: 0.0561
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No