Information card for entry 7101870

Structure parameters

• Formula: C82 H16 N2 O2 S5
• Calculated formula: C82 H16 N2 O2 S5
• SMILES: [C@@H]12c3c4c5c6c7c(c8C(=O)[C@]9(c%10c%11[C@]([C@](c%12ccccc%12)(N9)O2)(c2c1c1c3c3c5c5c9c6c6c%12c7c7c8c%10c8c%10c%11c%11c2c2c1c1c3c5c3c5c9c6c6c9c%12c7c8c7c%10c8c%11c%10c2c1c3c1c%10c8c(c97)c6c51)c1ccccc1)c1ccccn1)s4.C(=S)=S.C(=S)=S
• Title of publication: The outside knows the difference inside: trapping helium by immediate reduction of the orifice size of an open-cage fullerene and the effect of encapsulated helium and hydrogen upon the NMR of a proton directly attached to the outside.
• Authors of publication: Chuang, Shih-Ching; Murata, Yasujiro; Murata, Michihisa; Komatsu, Koichi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 17
• Pages of publication: 1751 - 1753
• a: 15.7008 ± 0.0009 Å
• b: 16.1532 ± 0.0009 Å
• c: 19.0307 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4826.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No