Information card for entry 2012670

Structure parameters

• Chemical name: dispiro[1,2,4-trithiolane-3,2':5,2''-diadamantane]
• Formula: C20 H28 S3
• Calculated formula: C20 H28 S3
• SMILES: S1SC2(SC31C1CC4CC3CC(C1)C4)C1CC3CC2CC(C1)C3
• Title of publication: The dimer, trimer and 1,2,4-trithiolane of adamantanethione
• Authors of publication: Linden, Anthony; Fu, Changchun; Majchrzak, Agnieszka; Mloston, Grzegorz; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o231 - o234
• a: 13.3264 ± 0.0002 Å
• b: 11.5166 ± 0.0001 Å
• c: 12.9233 ± 0.0001 Å
• α: 90°
• β: 116.064 ± 0.0005°
• γ: 90°
• Cell volume: 1781.69 ± 0.03 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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 all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes