Information card for entry 4107334

Structure parameters

• Formula: C96 H18 Cl2 La2
• Calculated formula: C96 H18 Cl2 La2
• SMILES: [La]123456789[C]%10%11=[C]%124C42C2(C%133[C]31=[C]8%11c1c8c%11c%14c%15c%16c%17c%18c%19c%20C%21%22[La]%23%24%25%26[C]%27(c%28c%29[C]%30%24=[C]%25(C%24%23c%23c%21c%21c%25c%31c%32c%33c%34c%35c%36c%37c%38c(c%12c%36[C]74=[C]6%34[C]49=[C]5%13c5c(c38)c(c%18c(c%31c%19%21)c5c%324)c%11%17)c3c%10c4c5c(c(c%15%28)c%14c14)c%29c1c(c%38c4c%37c6c%35c%33c%25c%23c6c%24c4c%301)c35)[C]%22%26=%27)c%16%20)C1CC3CC(CC2C3)C1.Clc1c(cccc1)Cl
• Title of publication: Metal Atoms Collinear with the Spiro Carbon of 6,6-Open Adducts, M2@C80(Ad) (M = La and Ce, Ad = Adamantylidene)
• Authors of publication: Michio Yamada; Chika Someya; Takatsugu Wakahara; Takahiro Tsuchiya; Yutaka Maeda; Takeshi Akasaka; Kenji Yoza; Ernst Horn; Michael T. H. Liu; Naomi Mizorogi; Shigeru Nagase
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 1171 - 1176
• a: 22.031 ± 0.003 Å
• b: 22.122 ± 0.003 Å
• c: 20.498 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9990 ± 2 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No