Information card for entry 4002881

Structure parameters

• Common name: Gd@C82(C4H8NO)7
• Formula: C110 H56 Gd N7 O7
• Calculated formula: C110 H56 Gd N7 O7
• SMILES: [Gd].N1(CCOCC1)C12c3c4c5c6c7c8c9c%10c%11C%12(N%13CCOCC%13)c%13c%14c%15C%16(N%17CCOCC%17)c%17c%18c(c%19c5c5c%20c4c2c2c4c%21c%22c%23c%24c%25c%26c(c%13c%13c%15C%15(N%27CCOCC%27)c%27c%16c%18c%16c%19c5c5c%18c%16c%27c%16c%19c%15c%13c%26c%13c%19c%15c(c%19c(c2c%20c5%19)c(c4%23)c%15c%24%13)c%18%16)c%12c2c%25c%22c(C%102N2CCOCC2)c(c1%21)C9(N1CCOCC1)c37)c6c1c%17C%14(N2CCOCC2)c%11c81
• Title of publication: Regioselective Polyamination of Gd@C2v(9)-C82 and Non-High Performance Liquid Chromatography Rapid Separation of Gd@C82(morpholine)7
• Authors of publication: Huang, Huan; Zhang, Lele; Gao, Xuejiao J.; Guo, Xihong; Cui, Rongli; Xu, Binggang; Dong, Jinquan; Li, Yanbang; Gan, Liangbing; Chang, Fei; Gao, Xingfa; Sun, Baoyun
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 30
• Journal issue: 1
• Pages of publication: 64
• a: 19.181 ± 0.0018 Å
• b: 18.443 ± 0.0017 Å
• c: 22.97 ± 0.002 Å
• α: 90°
• β: 94.759 ± 0.002°
• γ: 90°
• Cell volume: 8097.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2293
• Weighted residual factors for all reflections included in the refinement: 0.2395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No