Information card for entry 4102388

Structure parameters

• Formula: C120 Cl12
• Calculated formula: C120 Cl12
• SMILES: C12(C3=C4C5=C1C1(c6c7C2(c2c8C3(c3c9C4(c4c%10C5(c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41)Cl)Cl)Cl)Cl)Cl)Cl
• Title of publication: Soluble Chlorofullerenes C~60~Cl~2,4,6,8,10~. Synthesis, Purification, Compositional Analysis, Stability, and Experimental/Theoretical Structure Elucidation, Including the X-ray Structure of C~1~-C~60~Cl~10~
• Authors of publication: Igor V. Kuvychko; Alexey V. Streletskii; Natalia B. Shustova; Konrad Seppelt; Thomas Drewello; Alexey A. Popov; Steven H. Strauss; Olga V. Boltalina
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 6443 - 6462
• a: 19.639 ± 0.009 Å
• b: 17.258 ± 0.01 Å
• c: 40.11 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13594 ± 12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No