Information card for entry 2012669

Structure parameters

• Chemical name: trispiro[1,3,5-trithiane-2,2':4,2'':6,2'''-triadamantane]
• Formula: C30 H42 S3
• Calculated formula: C30 H42 S3
• SMILES: S1C2(SC3(SC41C1CC5CC4CC(C1)C5)C1CC4CC3CC(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: 6.6436 ± 0.0001 Å
• b: 12.3102 ± 0.0002 Å
• c: 15.6057 ± 0.0002 Å
• α: 77.0671 ± 0.0005°
• β: 86.7263 ± 0.0006°
• γ: 77.1671 ± 0.0007°
• Cell volume: 1212.81 ± 0.03 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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 all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes