Information card for entry 7153220

Structure parameters

• Formula: C22 H40 S4
• Calculated formula: C22 H40 S4
• SMILES: S1C2(SCCC1)CCCC1(SCCCS1)CCCCCCCCCCC2
• Title of publication: Synthesis and structure of large difluoromethylene containing alicycles by ring closing metathesis (RCM).
• Authors of publication: Skibiński, Maciej; Urbina-Blanco, César A; Slawin, Alexandra M. Z.; Nolan, Steven P.; O'Hagan, David
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 47
• Pages of publication: 8209 - 8213
• a: 12.281 ± 0.004 Å
• b: 11.346 ± 0.004 Å
• c: 17.065 ± 0.006 Å
• α: 90°
• β: 92.239 ± 0.009°
• γ: 90°
• Cell volume: 2376 ± 1.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.2642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No