Information card for entry 4036159

Structure parameters

• Formula: C84 H41 N3 O
• Calculated formula: C84 H41 N3 O
• SMILES: C1CC(CCN1C12c3c4C5(C6C7=C8C9(C1=6)C1(c6c%10C8(c8ccccc8)c8c%11C7(c7c5c5c4c4c%12c3c3c2c1c1c6c2c6c%10c8c8c%10c%11c7c7c5c5c4c4c%12c%11c3c1c1c2c2c6c8c3c%10c7c5c5c3c2c(c%111)c45)N1CCC(CC1)C)O9)N1CCC(CC1)C)C
• Title of publication: Synthesis and chemical reactivity of tetrahydro[60]fullerene epoxides with both amino and aryl addends.
• Authors of publication: Liang, Sisi; Xu, Liang; Gan, Liangbing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 3957 - 3964
• a: 34.1629 ± 0.0008 Å
• b: 20.3663 ± 0.0004 Å
• c: 19.4299 ± 0.0003 Å
• α: 90°
• β: 104.204 ± 0.002°
• γ: 90°
• Cell volume: 13105.5 ± 0.5 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.1023
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2338
• Weighted residual factors for all reflections included in the refinement: 0.2481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No