Information card for entry 1512095

Structure parameters

• Formula: C88 H36 N2 O3.75 S2
• Calculated formula: C88 H36 N2 O3.755 S2
• SMILES: C12(C=CC3(c4c5C(=O)C(=O)c6c7Sc8c9Sc%10c(C1=O)c1c%11c2c3c2c3c%11c%11c%12c1c1c%13c%14c%15c%16c(c8c8c7c7c(c%17c4c2c2c4c3c%11c3c%11c4c4c2c%17c7c2c8c%16c(c%11c%15c3c%12%13)c42)c56)c%14c9c%101)c1cccc(n1)C(C)(C)C)c1cccc(n1)C(C)(C)C.c1(ccccc1)C.O
• Title of publication: Expansion of Orifices of Open C60 Derivatives and Formation of an Open C59S Derivative by Reaction with Sulfur.
• Authors of publication: Futagoishi, Tsukasa; Murata, Michihisa; Wakamiya, Atsushi; Sasamori, Takahiro; Murata, Yasujiro
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2750 - 2753
• a: 18.8292 ± 0.0002 Å
• b: 15.7485 ± 0.0002 Å
• c: 20.6189 ± 0.0002 Å
• α: 90°
• β: 116.272 ± 0.0007°
• γ: 90°
• Cell volume: 5482.58 ± 0.11 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.141
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No