Information card for entry 4101400

Structure parameters

• Formula: C79 H3 Cl2 La S2
• Calculated formula: C79 H3 Cl2 La S2
• Title of publication: La@C72 having a non-IPR carbon cage.
• Authors of publication: Wakahara, Takatsugu; Nikawa, Hidefumi; Kikuchi, Takashi; Nakahodo, Tsukasa; Rahman, G M Aminur; Tsuchiya, Takahiro; Maeda, Yutaka; Akasaka, Takeshi; Yoza, Kenji; Horn, Ernst; Yamamoto, Kazunori; Mizorogi, Naomi; Slanina, Zdenek; Nagase, Shigeru
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 44
• Pages of publication: 14228 - 14229
• a: 13.6044 ± 0.0008 Å
• b: 14.3066 ± 0.0009 Å
• c: 21.3763 ± 0.0013 Å
• α: 90°
• β: 104.851 ± 0.001°
• γ: 90°
• Cell volume: 4021.5 ± 0.4 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 5
• 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: 0.1121
• Residual factor for significantly intense reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.461
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No