Information card for entry 4109875

Structure parameters

• Formula: C106 H21 Dy O4 P
• Calculated formula: C106 H21 Dy O4 P
• SMILES: [Dy]123456789C%10%11[C]%125=[C]54[C]43=[C]32C1([C]19=[C]28[C]87=[C]6%10c6c%12c7c9c5c5c%10c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c(c6c%20c7c(c%15%19)c%14c9%10)c8c6c7c2c2c8c9c7c7c(c(c%18%21)c%10c%17c%14c%15c%17c(c%18c%12c%12c5c4c4c3c(c12)c1c8c2c3c(c%17c5c%18c%12c4c1c25)c%14c%10c7c93)c%13c%16%15)c%226)C%11(C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC)C(=O)OC
• Title of publication: Synthesis of a Dy@C82 Derivative Bearing a Single Phosphorus Substituent via a Zwitterion Approach
• Authors of publication: Xiaofang Li; Louzhen Fan; Dongfang Liu; Herman H. Y. Sung; Ian D. Williams; Shihe Yang; Kai Tan; Xin Lu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10636 - 10637
• a: 16.7121 ± 0.0006 Å
• b: 18.3146 ± 0.0006 Å
• c: 22.235 ± 0.0007 Å
• α: 90°
• β: 110.742 ± 0.002°
• γ: 90°
• Cell volume: 6364.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1039
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No