Information card for entry 4028445

Structure parameters

• Formula: C85 H12 Br2 S2
• Calculated formula: C85 H12 Br2 S2
• SMILES: Brc1c(CC23c4c5C6(c7c8c9c%10c%11c7c7c%12c%11c%11c%13c%10c%10c9c9c%14c8c6c2c2c%14c6c9c8c%10c9c%13c%10c%11c%11c%12c%12c(c57)c5c4c4c3c3c2c2c6c6c8c9c7c%10c8c%11c9c%12c5c5c4c4c3c2c2c6c7c3c8c9c5c4c23)Cc2c(Br)cccc2)cccc1.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: 14.002 ± 0.0008 Å
• b: 10.9052 ± 0.0005 Å
• c: 30.6099 ± 0.0016 Å
• α: 90°
• β: 98.829 ± 0.001°
• γ: 90°
• Cell volume: 4618.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1481
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2337
• Weighted residual factors for all reflections included in the refinement: 0.2714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No