Information card for entry 4112098

Structure parameters

• Formula: C91.5 H10 Br La O4 S5
• Calculated formula: C91.5 H10 Br La O4 S5
• Title of publication: A Singly Bonded Derivative of Endohedral Metallofullerene: La@C82CBr(COOC2H5)2
• Authors of publication: Lai Feng; Tsukasa Nakahodo; Takatsugu Wakahara; Takahiro Tsuchiya; Yutaka Maeda; Takeshi Akasaka; Tatsuhisa Kato; Ernst Horn; Kenji Yoza; Naomi Mizorogi; Shigeru Nagase
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 17136 - 17137
• a: 11.4183 ± 0.0008 Å
• b: 20.7335 ± 0.0015 Å
• c: 21.8982 ± 0.0016 Å
• α: 90°
• β: 95.899 ± 0.001°
• γ: 90°
• Cell volume: 5156.8 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.1109
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No