Information card for entry 4029908

Structure parameters

• Formula: C82 H41 N5 O S4
• Calculated formula: C82 H40 N5 O S4
• SMILES: OC12C3C4(N5CCCC5)c5c6C1(N1CCCC1)c1c7C8(N9CCCC9)C2=C2C=3C3(N9CCCC9)c9c4c4c5c5c%10c6c1c1c6c7c7c8c8C2(N2CCCC2)c2c3c3c9c9c4c4c5c5c%10c1c1c6c6c7c7c8c2c2c3c3c9c4c4c5c1c1c6c7c2c3c41.S=C=S.S=C=S
• 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: 14.0793 ± 0.0008 Å
• b: 14.234 ± 0.0009 Å
• c: 16.9088 ± 0.001 Å
• α: 67.063 ± 0.006°
• β: 88.451 ± 0.005°
• γ: 61.28 ± 0.006°
• Cell volume: 2682.4 ± 0.4 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No