Information card for entry 4511935

Structure parameters

• Common name: 2C60 . 2.46CS2/0.54I2
• Formula: C122.46 I1.09 S4.91
• Calculated formula: C122.458 I1.0844 S4.9156
• Title of publication: Incorporation of the Similarly Sized Molecules, Diiodine and Carbon Disulfide, into Cocrystals Formed with the Fullerenes, C60or C70
• Authors of publication: Ghiassi, Kamran B.; Bowles, Faye L.; Chen, Susanne Y.; Olmstead, Marilyn M.; Balch, Alan L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5131
• a: 9.8819 ± 0.0004 Å
• b: 24.9614 ± 0.0009 Å
• c: 25.3649 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6256.7 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No