Information card for entry 4127404

Structure parameters

• Formula: C88 H18 Gd3 N3
• Calculated formula: C88 H18 Gd3 N3
• SMILES: c12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c1c%22c1c3c5c3c7c5c8c%11c%14C78C5(c5c(c%21c1c35)c(c%157)c%17%20)CN(C8)CC)c1c3c2c2c4c4c6c9c5c6c%10c%12c7c8c%13c%16c9c%18c%10c(c1c1c%11c3c2c(c45)c2c6c7c(C3(c%101)C89CN(C3)CC)c%112)c%19%23.N([Gd])([Gd])[Gd]
• Title of publication: Structures of Gd₃N@C₈₀ Prato Bis-Adducts: Crystal Structure, Thermal Isomerization, and Computational Study.
• Authors of publication: Semivrazhskaya, Olesya; Romero-Rivera, Adrian; Aroua, Safwan; Troyanov, Sergey I.; Garcia-Borràs, Marc; Stevenson, Steven; Osuna, Sílvia; Yamakoshi, Yoko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 28
• Pages of publication: 10988 - 10993
• a: 15.419 ± 0.001 Å
• b: 15.516 ± 0.001 Å
• c: 20.404 ± 0.002 Å
• α: 90°
• β: 110.38 ± 0.01°
• γ: 90°
• Cell volume: 4575.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1958
• Residual factor for significantly intense reflections: 0.1632
• Weighted residual factors for significantly intense reflections: 0.3732
• Weighted residual factors for all reflections included in the refinement: 0.3901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.895 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No