Information card for entry 4108058

Structure parameters

• Common name: La2@C72Ad
• Chemical name: La2@C72Ad
• Formula: C94 H22 Cl4 La2
• Calculated formula: C94 H22 Cl4 La2
• SMILES: [La].[La].C12(C3CC4CC1CC(C3)C4)c1c3c4c5c6c3c3c7c8c9c%10c7c7c%11c%12c%13c%14c%11c%11c%15c%16c%17c%18c%19c%20c%21c%22c%19c(c(c%15%18)c%15c%11c7c3c1%15)c2c4c%22c1c5c2c3c1c%21c1c4c5c7c1c%20c%17c1c7c7c(c1c%14%16)c%13c1c7c5c5c(c(c9c5c1c%10%12)c2c68)c34.c1(c(cccc1)Cl)Cl.c1(c(cccc1)Cl)Cl
• Title of publication: Chemical Understanding of a Non-IPR Metallofullerene: Stabilization of Encaged Metals on Fused-Pentagon Bonds in La2@C72
• Authors of publication: Xing Lu; Hidefumi Nikawa; Tsukasa Nakahodo; Takahiro Tsuchiya; Midori O. Ishitsuka; Yutaka Maeda; Takeshi Akasaka; Makoto Toki; Hiroshi Sawa; Zdenek Slanina; Naomi Mizorogi; Shigeru Nagase
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 9129 - 9136
• a: 10.361 ± 0.002 Å
• b: 15.457 ± 0.003 Å
• c: 18.005 ± 0.004 Å
• α: 110.955 ± 0.008°
• β: 93.425 ± 0.007°
• γ: 103.604 ± 0.006°
• Cell volume: 2584.2 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1788
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No