Information card for entry 4022638

Structure parameters

• Formula: C70 H6 O S4
• Calculated formula: C70 H6 O S4
• SMILES: C(=S)=S.C(=S)=S.O1C2C34C5(c6c7c8c3c3c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c5c5c6c6c%24c%25c%26c%27c(c%21c(c%225)c6%26)c(c%15c%27c5c%14c%11c(c(c8%10)c7%24)c%255)c%17%20)c5c(c%19%23)c6c%18c(c(c6c3c45)c9%12)c%13%16)C1c1c2cccc1
• Title of publication: Approaches to Open Fullerenes: Synthesis and Kinetic Stability of Diels-Alder Adducts of Substituted Isobenzofurans and C~60~
• Authors of publication: Shih-Ching Chuang; Michael Sander; Thibaut Jarrosson; Scott James; Eugene Rozumov; Saeed I. Khan; Yves Rubin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2716 - 2723
• a: 9.927 ± 0.003 Å
• b: 31.615 ± 0.01 Å
• c: 12.614 ± 0.004 Å
• α: 90°
• β: 108.654 ± 0.006°
• γ: 90°
• Cell volume: 3751 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No