Information card for entry 4106572

Structure parameters

• Formula: C87 H36 N2
• Calculated formula: C87 H36 N2
• SMILES: n1(c2c(cccc2C(C)C)C(C)C)cc[n+](c1C12=[C-]3c4c5c6c1c1c7c8c6c6c9c%10c%11c%12c%13c%14c%15c%16c%17c%14c%14c%18c%13c%13c%12c%12c%19c%20c%21c(c3c3c%22c2c1c1c(c7c%16c8c9c%11%15)c%17c2c%14c7c%18c(c%13%20)c%21c3c7c%22c12)c4c%19c(c%10%12)c56)c1c(cccc1C(C)C)C(C)C
• Title of publication: Fullerene-Carbene Lewis Acid-Base Adducts
• Authors of publication: Huaping Li; Chad Risko; Jung Hwa Seo; Casey Campbell; Guang Wu; Jean-Luc Brédas; Guillermo C. Bazan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12410 - 12413
• a: 12.215 ± 0.006 Å
• b: 18.138 ± 0.009 Å
• c: 17.386 ± 0.008 Å
• α: 90°
• β: 108.382 ± 0.007°
• γ: 90°
• Cell volume: 3655 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.4684
• Residual factor for significantly intense reflections: 0.4
• Weighted residual factors for significantly intense reflections: 0.7571
• Weighted residual factors for all reflections included in the refinement: 0.7908
• Goodness-of-fit parameter for all reflections included in the refinement: 3.469
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No