Information card for entry 1513485

Structure parameters

• Formula: C90 H22 Br2 N2 O S4
• Calculated formula: C90 H22 Br2 N2 O S4
• SMILES: Brc1ccccc1CC12C34N=C(N(C53c3c6c1c1c7c2c2c8c4c4C5=C5C9(c3c3c6c6c1c1c%10c7c7c2c2c8c8c4c4c5c5c9c9c3c3c6c1c1c6c%10c7c7c2c2c8c4c4c5c5c9c3c1c1c6c7c2c4c51)Cc1c(Br)cccc1)C(=O)c1ccccc1)c1ccccc1.C(=S)=S.C(=S)=S
• Title of publication: Reductive benzylation of c60 imidazoline with a bulky addend.
• Authors of publication: Hou, Hui-Lei; Li, Zong-Jun; Gao, Xiang
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 712 - 715
• a: 19.62 ± 0.0011 Å
• b: 12.7399 ± 0.0007 Å
• c: 24.5552 ± 0.0014 Å
• α: 90°
• β: 105.702 ± 0.001°
• γ: 90°
• Cell volume: 5908.7 ± 0.6 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 6
• 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: 0.121
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No