Information card for entry 4508334

Structure parameters

• Common name: D5h-C90.CS2
• Formula: C91 S2
• Calculated formula: C91 S2
• SMILES: c12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%11c%11c9c9c7c5c5c3c3c7c1c1c%15c%16c2c4c2c6c4c8c6c%10c8c%12c%10c%12c8c8c6c6c4c2c%16c2c%15c4c%15c1c7c1c7c3c5c9c3c7c5c7c1c%15c1c9c4c(c62)c8c2c9c4c6c8c(c9c5c(c%113)c%14c9c3c%13c%10c(c83)c4c%122)c7c16.S=C=S.S=C=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: 14.1354 ± 0.0005 Å
• b: 21.1391 ± 0.0007 Å
• c: 14.212 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4246.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2354
• Weighted residual factors for all reflections included in the refinement: 0.2387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No