Information card for entry 4512411

Structure parameters

• Common name: C60 . 2 S8 (delta, 90 K)
• Formula: C60 S16
• Calculated formula: C60 S16
• SMILES: S1SSSSSSS1.S1SSSSSSS1.c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41
• Title of publication: New Insights into the Structural Complexity of C60·2S8: Two Crystal Morphologies, Two Phase Changes, Four Polymorphs
• Authors of publication: Ghiassi, Kamran B.; Chen, Susanne Y.; Wescott, Joseph; Balch, Alan L.; Olmstead, Marilyn M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 404
• a: 16.1355 ± 0.0006 Å
• b: 15.7332 ± 0.0006 Å
• c: 18.3535 ± 0.0007 Å
• α: 90°
• β: 113.283 ± 0.002°
• γ: 90°
• Cell volume: 4279.8 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 2
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No