Information card for entry 2200295

Structure parameters

• Formula: C12 H26 S2
• Calculated formula: C12 H26 S2
• SMILES: SCCCCCCCCCCCCS
• Title of publication: Dodecane-1,12-dithiol
• Authors of publication: Naotake Nakamura; Kenjiro Uno; Yoshihiro Ogawa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o508 - o510
• a: 4.221 ± 0.001 Å
• b: 5.43 ± 0.001 Å
• c: 15.615 ± 0.002 Å
• α: 85.65 ± 0.01°
• β: 86.68 ± 0.02°
• γ: 83.51 ± 0.01°
• Cell volume: 354.14 ± 0.12 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.671
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No