Information card for entry 4029907

Structure parameters

• Formula: C90 H61 N5 O
• Calculated formula: C90 H60.99 N5 O0.99
• SMILES: N1(CCC(CC1)C)C12c3c4C5(N6CCC(CC6)C)C6=C2C2(C7(N8CCC(CC8)C)c8c9C%10(N%11CCC(CC%11)C)c%11c%12c9c9c%13c8c8c%14c%15c(c3c3c%16c4c4c5c5c%17c%18c4c4c%16c%16c3c%15c3c%15c%16c%16c4c%18c4c(c%17c%11C5(N5CCC(CC5)C)C6=C2%10)c%12c2c4c%16c%15c(c%13c%143)c92)c1c78)O
• Title of publication: Selective Addition of Secondary Amines to C60: Formation of Penta- and Hexaamino[60]fullerenes.
• Authors of publication: Li, Yanbang; Gan, Liangbing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 18
• Pages of publication: 8912 - 8916
• a: 14.686 ± 0.003 Å
• b: 14.693 ± 0.003 Å
• c: 19.515 ± 0.005 Å
• α: 80.48 ± 0.015°
• β: 78.54 ± 0.014°
• γ: 61.55 ± 0.012°
• Cell volume: 3616.4 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1627
• Residual factor for significantly intense reflections: 0.1172
• Weighted residual factors for significantly intense reflections: 0.2798
• Weighted residual factors for all reflections included in the refinement: 0.3003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.415
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No