Information card for entry 4106573

Structure parameters

• Formula: C98 H37 Cl3 N2
• Calculated formula: C98 H37 Cl3 N2
• SMILES: c1(C23[C-]4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c%25c(c%26c%27c%25c%22c%22c%25c%28c%29c(c%13c%13c%28c%28c%30c(c(c%31c%32c(c%10c(c59)c2%31)c%12c%13c%30%32)c3%26)c%27c%22%28)c%14c%17c%19c%29c%21%25)c4c6c%24c2c7c(c%18c2c%20%23)c%16c8c%11%15)n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(Cl)(Cl)Cl
• 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: 10.7392 ± 0.0017 Å
• b: 26.82 ± 0.004 Å
• c: 20.359 ± 0.003 Å
• α: 90°
• β: 99.172 ± 0.002°
• γ: 90°
• Cell volume: 5788.9 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.3786
• Residual factor for significantly intense reflections: 0.2446
• Weighted residual factors for significantly intense reflections: 0.5107
• Weighted residual factors for all reflections included in the refinement: 0.5592
• Goodness-of-fit parameter for all reflections included in the refinement: 2.671
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No