Information card for entry 4121933

Structure parameters

• Formula: C97 H31 Cl N2 O S
• Calculated formula: C97 H31 Cl N2 O S
• 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: 10.9998 ± 0.0001 Å
• b: 15.5835 ± 0.0002 Å
• c: 32.7449 ± 0.0003 Å
• α: 90°
• β: 96.8988 ± 0.0005°
• γ: 90°
• Cell volume: 5572.34 ± 0.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.85 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No