Information card for entry 7121229

Structure parameters

• Formula: C14 H10 F6 O2 S
• Calculated formula: C14 H10 F6 O2 S
• SMILES: FC(F)(F)C1=C([C@@H]2O[C@@]31CSC[C@]14O[C@@H]([C@@H]2[C@@H]34)C=C1)C(F)(F)F.FC(F)(F)C1=C([C@H]2O[C@]31CSC[C@@]14O[C@H]([C@H]2[C@H]34)C=C1)C(F)(F)F
• 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: 5.35 ± 0.0011 Å
• b: 9.655 ± 0.0019 Å
• c: 13.985 ± 0.003 Å
• α: 97.81 ± 0.03°
• β: 98.93 ± 0.03°
• γ: 102.32 ± 0.03°
• Cell volume: 686.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No