Information card for entry 4121930

Structure parameters

• Formula: C102 H48 N2 O7.5
• Calculated formula: C102 H48 N2 O7.5
• Title of publication: Synthesis and Structure of an Open-Cage Thiafullerene C69S: Reactivity Differences of an Open-Cage C70 Tetraketone Relative to Its C60 Analogue.
• Authors of publication: Zhang, Rui; Futagoishi, Tsukasa; Murata, Michihisa; Wakamiya, Atsushi; Murata, Yasujiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 23
• Pages of publication: 8193 - 8196
• a: 10.969 ± 0.0001 Å
• b: 14.0804 ± 0.0001 Å
• c: 20.8984 ± 0.0002 Å
• α: 97.76 ± 0.0004°
• β: 94.6572 ± 0.0004°
• γ: 101.045 ± 0.0003°
• Cell volume: 3119.84 ± 0.05 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.268
• Weighted residual factors for all reflections included in the refinement: 0.275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.85 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No