Information card for entry 7158506

Structure parameters

• Formula: C81 H18 N2 O5 S2
• Calculated formula: C81 H18 N2 O5 S2
• SMILES: C1(=N[C@@]2(c3c4C(=O)[C@]5(c6c7c8c9[C@@H](c%10c%11C(=O)[C@]1(c1c2c2c%12c3c3c(c%13c7c7c8c8c%14c9c%10c9c%10c%11c1c1c2c2c%11c%12c%12c3c%13c3c7c7c8c8c%14c9c9c%10c1c2c1c9c8c2c7c3c%12c%11c12)c46)c1ccccc1)O5)O)c1ccccn1)c1ccccc1.C(=S)=S.O.C1(=N[C@]2(c3c4C(=O)[C@@]5(c6c7c8c9[C@H](c%10c%11C(=O)[C@@]1(c1c2c2c%12c3c3c(c%13c7c7c8c8c%14c9c%10c9c%10c%11c1c1c2c2c%11c%12c%12c3c%13c3c7c7c8c8c%14c9c9c%10c1c2c1c9c8c2c7c3c%12c%11c12)c46)c1ccccc1)O5)O)c1ccccn1)c1ccccc1.C(=S)=S.O
• Title of publication: Hydrogenation of cage-opened C₆₀ derivatives mediated by frustrated Lewis pairs.
• Authors of publication: Hashikawa, Yoshifumi; Murata, Yasujiro
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 1000 - 1003
• a: 30.736 ± 0.008 Å
• b: 9.788 ± 0.002 Å
• c: 32.682 ± 0.008 Å
• α: 90°
• β: 107.241 ± 0.003°
• γ: 90°
• Cell volume: 9390 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.198
• Residual factor for significantly intense reflections: 0.1154
• Weighted residual factors for significantly intense reflections: 0.2766
• Weighted residual factors for all reflections included in the refinement: 0.297
• 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