Information card for entry 2242956

Structure parameters

• Chemical name: 7,8,15,16,17-Pentathiadispiro[5.2.5^9^.3^6^]heptadecane
• Formula: C12 H20 S5
• Calculated formula: C12 H20 S5
• SMILES: S1SSC2(SSC31CCCCC3)CCCCC2
• Title of publication: Crystal structure of 7,8,15,16,17-pentathiadispiro[5.2.5^9^.3^6^]heptadecane
• Authors of publication: Hofstetter, Robert; Elvers, Benedict J.; Potlitz, Felix; Link, Andreas; Schulzke, Carola
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 888 - 891
• a: 9.4174 ± 0.0019 Å
• b: 9.97 ± 0.002 Å
• c: 15.877 ± 0.003 Å
• α: 90°
• β: 98.94 ± 0.03°
• γ: 90°
• Cell volume: 1472.6 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes