Information card for entry 2209888

Structure parameters

• Chemical name: 1,2,4,6-tetrathiacycloheptane
• Formula: C3 H6 S4
• Calculated formula: C3 H6 S4
• SMILES: S1SCSCSC1
• Title of publication: 1,2,4,6-Tetrathiacycloheptane
• Authors of publication: Pickardt, Joachim; von Chrzanowski, Lars; Borowski, Marina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3401 - o3402
• a: 11.1285 ± 0.0004 Å
• b: 5.2653 ± 0.0002 Å
• c: 11.7399 ± 0.0004 Å
• α: 90°
• β: 105.963 ± 0.001°
• γ: 90°
• Cell volume: 661.37 ± 0.04 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0932
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.464
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes