Information card for entry 1550949

Structure parameters

• Common name: Eu@C2(13)-C84-W
• Chemical name: Eu@C2(13)-C84-W
• Formula: C114 H24 Eu O3 P2 S2 W
• Calculated formula: C114 H24 Eu O3 P2 S2 W
• SMILES: [W]12([c]34[c]51c1c6c7c3c3c8c4c4c9c5c5c1c1c%10c6c6c%11c7c7c3c3c%12c%13c%14c%15c3c8c3c4c4c9c8c5c5c1c1c9c%16c%17c%18c%19c9c5c5c8c8c4c4c3c%15c3c%14c9c%14c%13c%13c%15c%14c(c%17c%14c%17c(c(c%15%14)c%11c%13c7%12)c6c%10c1c%16%17)c1c%18c6c(c8c4c3c6c91)c%195)([P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].[Eu].S=C=S
• Title of publication: Highly regioselective complexation of tungsten with Eu@C82/Eu@C84: interplay between endohedral and exohedral metallic units induced by electron transfer
• Authors of publication: Lu, Xing; Bao, Lipiao; Yu, Pengyuan; Li, Ying; Pan, Changwang; Shen, Wangqiang; Jin, Peng; Liang, Shuquan
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 22.3565 ± 0.0008 Å
• b: 11.4569 ± 0.0004 Å
• c: 27.656 ± 0.001 Å
• α: 90°
• β: 112.819 ± 0.001°
• γ: 90°
• Cell volume: 6529.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.079
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.6525 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No