Information card for entry 7121231

Structure parameters

• Formula: C21 H17 F6 N O2
• Calculated formula: C21 H17 F6 N O2
• 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: 18.903 ± 0.004 Å
• b: 5.5733 ± 0.0011 Å
• c: 36.08 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3801.1 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1426
• Residual factor for significantly intense reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.2352
• Weighted residual factors for all reflections included in the refinement: 0.2601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No