Information card for entry 7121227

Structure parameters

• Formula: C14 H10 F6 O2 S
• Calculated formula: C14 H10 F6 O2 S
• Title of publication: Diels-Alder reactions between hexafluoro-2-butyne and bis-furyl dienes: kinetic versus thermodynamic control.
• Authors of publication: Borisova, Kseniya K.; Nikitina, Eugeniya V.; Novikov, Roman A.; Khrustalev, Victor N.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Kuznetsov, Maxim L.; Zaytsev, Vladimir P.; Varlamov, Alexey V.; Zubkov, Fedor I.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 23
• Pages of publication: 2850 - 2853
• a: 8.0313 ± 0.0016 Å
• b: 7.93 ± 0.0016 Å
• c: 20.946 ± 0.004 Å
• α: 90°
• β: 99.56 ± 0.03°
• γ: 90°
• Cell volume: 1315.5 ± 0.5 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: 0.1032
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No