Information card for entry 4107333

Structure parameters

• Formula: C96 H18 Cl2 La2
• Calculated formula: C96 H18 Cl2 La2
• SMILES: [La].[La].Clc1c(Cl)cccc1.c12c3c4C5(c6c7c2c2c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c%25c%26c%27c%28c%29c%30c%31c%32c%33c%34c%35c%36c(c%37c%38c(c6c(c(c4c%30c3c(c%26%29)c3c1c1c(c4c(c%11c(c(c%12%16)c%17%21)c%22c%244)c%10c21)c%253)c%31%34)c%35%38)c(c78)c(c%14%37)c9%13)c%15c%18c%36c%33c%19c(c%28%32)c%20c%23%27)C1CC2CC(CC5C2)C1
• 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: 21.944 ± 0.003 Å
• b: 22.017 ± 0.002 Å
• c: 20.452 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9881.2 ± 1.9 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 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: 0.0806
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No