Information card for entry 4511937

Structure parameters

• Common name: C70 . 0.68 I2 . 0.32 CS2
• Formula: C70.32 I1.36 S0.64
• Calculated formula: C70.3177 I1.3645 S0.6355
• 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: 28.316 ± 0.005 Å
• b: 28.318 ± 0.005 Å
• c: 34.196 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 27420 ± 8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No