Information card for entry 4511936

Structure parameters

• Common name: C70 . I2
• Formula: C70 I2
• Calculated formula: C70 I2
• SMILES: II.c12c3c4c5c6c1c1c7c2c2c8c3c3c9c4c4c5c5c%10c6c6c1c1c%11c7c7c2c2c8c8c3c3c9c9c4c4c5c5c%10c%10c6c1c1c6c%11c7c7c2c2c8c8c3c3c9c4c4c5c5c%10c1c1c6c7c2c2c8c3c4c5c12
• 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: 11.0613 ± 0.0007 Å
• b: 21.9269 ± 0.0013 Å
• c: 14.0907 ± 0.0009 Å
• α: 90°
• β: 90.065 ± 0.003°
• γ: 90°
• Cell volume: 3417.6 ± 0.4 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: 0.0192
• Residual factor for significantly intense reflections: 0.0175
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No