Information card for entry 4508335

Structure parameters

• Common name: C70 3CS2
• Chemical name: C70 3CS2
• Formula: C73 S6
• Calculated formula: C73 S6
• SMILES: c12c3c4c5c6c7c8c9c%10c%11c%12c(c%13c1c1c%14c3c3c5c5c%15c6c6c8c8c9c9c%11c%11c%12c%12c%13c%13c1c1c%14c%14c3c5c3c5c%15c6c6c8c8c9c9c%11c%11c%12c%13c%12c1c1c%14c3c3c5c6c8c5c9c%11c%12c1c35)c2c%10c47.C(=S)=S.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: 10.1998 ± 0.0004 Å
• b: 14.254 ± 0.0006 Å
• c: 14.3062 ± 0.0006 Å
• α: 86.279 ± 0.003°
• β: 73.297 ± 0.002°
• γ: 89.643 ± 0.003°
• Cell volume: 1987.82 ± 0.14 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.2453
• Weighted residual factors for all reflections included in the refinement: 0.2471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No