Information card for entry 7111146

Structure parameters

• Formula: C36 H20 Cl8
• Calculated formula: C36 H20 Cl8
• SMILES: c12cc(C)c3ccc4c(C)cc5c6c(c1c3c46)c1c3c5cc(c4ccc5c(cc2c1c5c34)C)C.C(Cl)(Cl)(Cl)Cl.C(Cl)(Cl)(Cl)Cl
• Title of publication: The first crystal structure characterization of a semibuckminsterfullerene, and a novel synthetic route
• Authors of publication: Sygula, Andrzej; Marcinow, Zbigniew; Guzei, Ilia; Rabideau, Peter W.; Fronczek, Frank R.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 24
• Pages of publication: 2439
• a: 16.2594 ± 0.0008 Å
• b: 20.0097 ± 0.001 Å
• c: 9.2417 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3006.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2122
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No