Information card for entry 1513797

Structure parameters

• Formula: C25 H33 F5 Si3
• Calculated formula: C25 H33 F5 Si3
• SMILES: C1(=C([C@@]2([C@@]3([C@@H]4[C@H]1[C@H]2C=C[C@H]34)[Si](C)(C)C)[Si](C)(C)C)c1c(c(c(c(c1F)F)F)F)F)[Si](C)(C)C.C1(=C([C@]2([C@]3([C@H]4[C@@H]1[C@@H]2C=C[C@@H]34)[Si](C)(C)C)[Si](C)(C)C)c1c(c(c(c(c1F)F)F)F)F)[Si](C)(C)C
• 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: 9.6564 ± 0.0003 Å
• b: 11.3871 ± 0.0004 Å
• c: 12.9349 ± 0.0004 Å
• α: 72.1°
• β: 81.25°
• γ: 79.77°
• Cell volume: 1324.69 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No