Information card for entry 1513794

Structure parameters

• Formula: C21 H29 F5 Si3
• Calculated formula: C21 H29 F5 Si3
• SMILES: C1(=C([C@@]2([C@]1(C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)c1c(c(c(c(c1F)F)F)F)F.C1(=C([C@]2([C@@]1(C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: A Diels-Alder super diene breaking benzene into C2H2 and C4H4 units.
• Authors of publication: Inagaki, Yusuke; Nakamoto, Masaaki; Sekiguchi, Akira
• Journal of publication: Nature communications
• Year of publication: 2014
• Journal volume: 5
• Pages of publication: 3018
• a: 11.6307 ± 0.0005 Å
• b: 12.5277 ± 0.0005 Å
• c: 33.4761 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4877.7 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No