Information card for entry 4028443

Structure parameters

• Formula: C85 H14 S2
• Calculated formula: C85 H14 S2
• SMILES: c12C3(c4c5C6(c1c1c7c2c2c8c9c7c7c%10c1c1c6c6c5c5c%11c4c4c3c2c2c3c4c4c%11c%11c%12c%13c%14c(c6c6c1c%10c1c(c%146)c6c%13c%10c%13c%12c4c4c3c3c%12c%14c(c9c9c7c1c1c6c%10c(c%14c91)c%12c%134)c8c23)c5%11)Cc1ccccc1)Cc1ccccc1.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: 19.19 ± 0.003 Å
• b: 13.797 ± 0.002 Å
• c: 19.557 ± 0.002 Å
• α: 90°
• β: 120.635 ± 0.011°
• γ: 90°
• Cell volume: 4455.3 ± 1.2 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 3
• 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: 0.2668
• Residual factor for significantly intense reflections: 0.1412
• Weighted residual factors for significantly intense reflections: 0.2409
• Weighted residual factors for all reflections included in the refinement: 0.2877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No