Information card for entry 4508336

Structure parameters

• Common name: 2C70, 3CS2 solvate
• Formula: C143 S6
• Calculated formula: C143 S6
• SMILES: c12c3c4c5c6c1c1c7c2c2c8c3c3c9c4c4c5c5c%10c6c6c1c1c%11c7c7c2c2c8c8c3c3c9c9c4c4c5c5c%10c%10c6c1c1c6c%11c7c7c2c2c8c8c3c3c9c4c4c5c5c%10c1c1c6c7c2c2c8c3c4c5c12.C(=S)=S.C(=S)=S
• Title of publication: Ordered Structures from Crystalline Carbon Disulfide Solvates of the Nano-Tubular FullerenesD5h(1)-C90andD5h-C70
• Authors of publication: Bowles, Faye L.; Mercado, Brandon Q.; Ghiassi, Kamran B.; Chen, Susanne Y.; Olmstead, Marilyn M.; Yang, Hua; Liu, Ziyang; Balch, Alan L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4591
• a: 19.2587 ± 0.0011 Å
• b: 19.5039 ± 0.0011 Å
• c: 19.8293 ± 0.0011 Å
• α: 90°
• β: 106.076 ± 0.004°
• γ: 90°
• Cell volume: 7157 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.2577
• Weighted residual factors for all reflections included in the refinement: 0.2604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No