Information card for entry 4104804

Structure parameters

• Common name: La@C80C6H3Cl2
• Chemical name: La@C80C6H3Cl2
• Formula: C96.5 H15 Cl2 La
• Calculated formula: C96.5 H15 Cl2 La0.9998
• Title of publication: Missing Metallofullerene with C80 Cage
• Authors of publication: Hidefumi Nikawa; Tomoya Yamada; Baopeng Cao; Naomi Mizorogi; Zdenek Slanina; Takahiro Tsuchiya; Takeshi Akasaka; Kenji Yoza; Shigeru Nagase
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10950 - 10954
• a: 11.5336 ± 0.0016 Å
• b: 22.057 ± 0.003 Å
• c: 20.237 ± 0.003 Å
• α: 90°
• β: 105.548 ± 0.002°
• γ: 90°
• Cell volume: 4959.8 ± 1.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.1155
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.2288
• Weighted residual factors for all reflections included in the refinement: 0.239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No