Information card for entry 4101398

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: 13.54 ± 0.03 Å
• b: 14.31 ± 0.02 Å
• c: 21.24 ± 0.05 Å
• α: 90°
• β: 104.04 ± 0.13°
• γ: 90°
• Cell volume: 3990 ± 15 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: 0.0564
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.68889 Å
• Diffraction radiation type: SrKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No