Information card for entry 2010416

Structure parameters

• Formula: C68 H11 Cl3 O4
• Calculated formula: C68 H11 Cl3 O4
• SMILES: C123c4c5c6c1c1c7c8c6c6c9c5c5c%10c4c4c%11C2(c2c%12c%11c%11c%13c%14c%15c%16c%17c%18c%19c%16c%16c%20c%21c%19c%19c%22c%18c%18c(c%13%17)c%11c4c%10c%18c%22c5c9c%19c%21c6c8c%20c4c7c(c12)c(c%15c%164)c%12%14)C3(C(=O)OCC)C(=O)OCC.ClC(Cl)Cl
• Title of publication: Diethyl Methano-C~60~-fullerene-61,61-dicarboxylate Chloroform Solvate at 193 K, C~67~H~10~O~4~.CHCl~3~
• Authors of publication: Paulus, E. F.; Bingel, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Pages of publication: 143 - 146
• a: 13.665 ± 0.001 Å
• b: 14.68 ± 0.002 Å
• c: 19.539 ± 0.002 Å
• α: 94.965 ± 0.006°
• β: 104.131 ± 0.007°
• γ: 90.482 ± 0.008°
• Cell volume: 3784.9 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1101
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No