Information card for entry 7115496

Structure parameters

• Common name: Pr@C82-Ad
• Chemical name: PrC82Ad
• Formula: C94.5 H14 Pr S5
• Calculated formula: C94.5 H14 Pr0.99 S5
• Title of publication: Regioselective synthesis and molecular structure of the first derivative of praseodymium-containing metallofullerenes
• Authors of publication: Qin Zhou; Hui Li; Yongfu Lian; Mitsuaki Suzuki; Lipiao Bao; Wenting Cai,c; Weiwei Wang; Shigeru Nagase; Xing Lu; Takeshi Akasaka
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9876
• a: 11.325 ± 0.002 Å
• b: 21.95 ± 0.004 Å
• c: 20.931 ± 0.004 Å
• α: 90°
• β: 101.373 ± 0.002°
• γ: 90°
• Cell volume: 5100.9 ± 1.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• 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: 0.1398
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.2518
• Weighted residual factors for all reflections included in the refinement: 0.27
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No