Information card for entry 7153215

Structure parameters

• Formula: C20 H34 S4
• Calculated formula: C20 H34 S4
• SMILES: C12(CCC3(CCCCC=CCCCC1)SCCCS3)SCCCS2
• 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: 18.522 ± 0.004 Å
• b: 11.47 ± 0.003 Å
• c: 20.22 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4295.7 ± 1.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.707
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No