Information card for entry 2010334

Structure parameters

• Formula: C12 H22 S2
• Calculated formula: C12 H22 S2
• SMILES: CC(C1CCC2(CC1)SCCS2)(C)C
• Title of publication: Stereochemistry of rings. XVIII. 8-<i>tert</i>-Butyl-1,4-dithiaspiro[4.5]decane
• Authors of publication: Gabriele Bocelli; Andrea Cantoni; Pietro Cozzini
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 2098 - 2100
• a: 10.041 ± 0.002 Å
• b: 17.962 ± 0.002 Å
• c: 7.259 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1309.2 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P c a 21
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.068
• Goodness-of-fit parameter for significantly intense reflections: 0.731
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No