Information card for entry 1506448

Structure parameters

• Common name: 7alpha_in_paper
• Formula: C16 H20 S6
• Calculated formula: C16 H20 S6
• SMILES: S=C1C2=C1SCCCCCSC1=C(SCCCCCS2)C1=S
• Title of publication: Sterically stabilized cyclopropenonophanes and an electronically stabilized cyclopropenethionophane: syntheses, structural properties, and reactivity.
• Authors of publication: Werz, Daniel B.; Schuster, Andreea; Gleiter, Rolf; Rominger, Frank
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 917 - 920
• a: 9.0844 ± 0.0003 Å
• b: 11.8406 ± 0.0003 Å
• c: 9.8502 ± 0.0003 Å
• α: 90°
• β: 113.063 ± 0.001°
• γ: 90°
• Cell volume: 974.85 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0794
• 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: No