Information card for entry 4106119

Structure parameters

• Common name: La2@C80(CClPh)
• Chemical name: La2@C80(CClPh)
• Formula: C93 H9 Cl3 La2
• Calculated formula: C93 H9 Cl3 La2
• SMILES: [La].[La].ClC1(c2ccccc2)c2c3c4c5c2c2c6c7c8c9c6c6c%10c%11c%12c%13c%10c%10c%14c6c2c2c%14c6c%14c%15c%16c(c%14c52)c4c2c4c5c%14c2c3c2c3c%17c(c2c17)c8c1c(c2c7c1c%17c1c(c8c%17c1c7c1c(c7c%18c1c%17c1c%17c(c(c1c58)c%164)c%15c1c6c%10c(c1c%18%17)c%137)c%122)c%143)c9%11.Clc1c(Cl)cccc1
• Title of publication: Regioselective Bis-functionalization of Endohedral Dimetallofullerene, La2@C80: Extremal La-La Distance
• Authors of publication: Midori O. Ishitsuka; Shogo Sano; Haruka Enoki; Satoru Sato; Hidefumi Nikawa; Takahiro Tsuchiya; Zdenek Slanina; Naomi Mizorogi; Michael T. H. Liu; Takeshi Akasaka; Shigeru Nagase
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 7128 - 7134
• a: 10.9639 ± 0.0005 Å
• b: 20.6081 ± 0.001 Å
• c: 21.6433 ± 0.0013 Å
• α: 90°
• β: 101.468 ± 0.003°
• γ: 90°
• Cell volume: 4792.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1626
• Residual factor for significantly intense reflections: 0.1299
• Weighted residual factors for significantly intense reflections: 0.3638
• Weighted residual factors for all reflections included in the refinement: 0.3825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.9983 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No