Information card for entry 7110762

Structure parameters

• Common name: 2C~60~^.^3CS~2~
• Formula: C123 S6
• Calculated formula: C123 S6
• SMILES: c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41.S=C=S.S=C=S
• Title of publication: 2C60·3CS2: orientational ordering accompanies the reversible phase transition at 168 K
• Authors of publication: Olmstead, Marilyn M.; Jiang, Feilong; Balch, Alan L.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 483
• a: 9.8722 ± 0.0012 Å
• b: 25.466 ± 0.003 Å
• c: 24.671 ± 0.003 Å
• α: 90°
• β: 90.047 ± 0.003°
• γ: 90°
• Cell volume: 6202.4 ± 1.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 2
• 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: 0.115
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No