Information card for entry 7204994

Structure parameters

• Chemical name: 1,10-Dithiacyclooctadeca-3,7,12,16-tetrayne (5)
• Formula: C16 H16 S2
• Calculated formula: C16 H16 S2
• SMILES: C1SCC#CCCC#CCSCC#CCCC#C1
• Title of publication: Cyclic thiatetraynes: syntheses and structural properties
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 1
• Pages of publication: 72
• a: 9.846 ± 0.002 Å
• b: 9.03 ± 0.002 Å
• c: 16.153 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1436.2 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No