Information card for entry 7128254

Structure parameters

• Formula: C86 H21.62 Cl2 N2 O5.81
• Calculated formula: C86 H21.616 Cl2 N2 O5.808
• Title of publication: Pressure-induced annulative orifice closure of a cage-opened C₆₀ derivative.
• Authors of publication: Hashikawa, Yoshifumi; Kizaki, Kazuro; Murata, Yasujiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 43
• Pages of publication: 5322 - 5325
• a: 10.198 ± 0.007 Å
• b: 28.838 ± 0.019 Å
• c: 17.362 ± 0.011 Å
• α: 90°
• β: 104.033 ± 0.008°
• γ: 90°
• Cell volume: 4954 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.054
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No