Information card for entry 4127704

Structure parameters

• Formula: C42.15 H14.67 N O0.34 S2.31
• Calculated formula: C42.154 H14.673 N O0.3365 S2.308
• Title of publication: H₂O/Olefinic-π Interaction inside a Carbon Nanocage.
• Authors of publication: Hashikawa, Yoshifumi; Murata, Yasujiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 32
• Pages of publication: 12928 - 12938
• a: 11.7701 ± 0.0009 Å
• b: 17.5799 ± 0.0014 Å
• c: 25.634 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5304.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.1936
• 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: Yes
• Has Fobs: No