Information card for entry 2012668

Structure parameters

• Chemical name: dispiro[1,3-dithietane-2,2':4,2''-diadamantane]
• Formula: C20 H28 S2
• Calculated formula: C20 H28 S2
• SMILES: C1C2CC3C4(C1CC(C2)C3)SC1(S4)C2CC3CC1CC(C2)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: 6.4567 ± 0.0001 Å
• b: 12.0271 ± 0.0002 Å
• c: 10.7163 ± 0.0002 Å
• α: 90°
• β: 93.8719 ± 0.0005°
• γ: 90°
• Cell volume: 830.28 ± 0.02 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes