Information card for entry 4028444

Structure parameters

• Formula: C86 H12 Br2 S4
• Calculated formula: C86 H12 Br2 S4
• SMILES: Brc1ccc(CC23c4c5C6(c7c2c2c8c7c7c9c6c6c5c5c%10c4c4c3c3c2c2c%11c8c8c7c7c9c9c6c6c5c5c%10c%10c4c4c3c3c2c2c%11c%11c8c8c7c7c9c6c6c5c5c%10c9c4c3c3c2c2c%11c8c4c7c6c6c5c9c3c2c46)Cc2ccc(Br)cc2)cc1.S=C=S.S=C=S
• Title of publication: Reactions of C70(2-) with Organic Halides Revisited: Unusual Magnetic Equivalence for the Diastereotopic Methylene Protons in 2,5-(PhCH2)2C70
• Authors of publication: Shu-Hui Li; Zong-Jun Li; Wei-Wei Yang; Xiang Gao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7208 - 7215
• a: 50.558 ± 0.003 Å
• b: 10.0753 ± 0.0006 Å
• c: 20.1387 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10258.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1158
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No