Information card for entry 4308321

Structure parameters

• Chemical name: 2,6-dithiaspiro[3.3]heptane
• Formula: C5 H8 S2
• Calculated formula: C5 H8 S2
• SMILES: S1CC2(C1)CSC2
• Title of publication: Spirocyclic Sulfur and Selenium Ligands as Molecular Rigid Rods in Coordination of Transition Metal Centers
• Authors of publication: Marina A. Petrukhina; Colin Henck; Bo Li; Eric Block; Jin Jin; Shao-Zhong Zhang; Rodolphe Clerac
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 77 - 84
• a: 5.8013 ± 0.0004 Å
• b: 19.2532 ± 0.0012 Å
• c: 5.8183 ± 0.0004 Å
• α: 90°
• β: 109.709 ± 0.001°
• γ: 90°
• Cell volume: 611.8 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0266
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No