Information card for entry 7127363

Structure parameters

• Formula: C91 H10 Br O4 S4 Y
• Calculated formula: C91 H10 Br O4 S4 Y
• Title of publication: Metal-encapsulation induces a highly regioselective Bingel-Hirsch reaction of the labile Y@<i>C</i>_s(6)-C₈₂.
• Authors of publication: Shen, Wangqiang; Yang, Le; Li, Bo; Jin, Peng; Yu, Bing; Cong, Hailin; Akasaka, Takeshi; Lu, Xing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 92
• Pages of publication: 14357 - 14360
• a: 11.2309 ± 0.0006 Å
• b: 22.0675 ± 0.0012 Å
• c: 20.7788 ± 0.0011 Å
• α: 90°
• β: 98.817 ± 0.002°
• γ: 90°
• Cell volume: 5088.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1054
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No