Information card for entry 4113494

Structure parameters

• Formula: C78 H15 Cl3 S2
• Calculated formula: C78 H15 Cl3 S2
• Title of publication: Synthesis of Stable Derivatives of C62: The First Nonclassical Fullerene Incorporating a Four-Membered Ring
• Authors of publication: Wenyuan Qian; Shih-Ching Chuang; Roberto B. Amador; Thibaut Jarrosson; Michael Sander; Susan Pieniazek; Saeed I. Khan; Yves Rubin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 2066 - 2067
• a: 10.0834 ± 0.0013 Å
• b: 17.335 ± 0.002 Å
• c: 25.586 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4472.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No