Information card for entry 4025490

Structure parameters

• Formula: C67 H8
• Calculated formula: C67 H8
• SMILES: C12(C3c4c5c6c1c1c7c8c6c6c5c5c9c4c4c3c3c%10c2c1c1c2c7c7c8c8c6c6c5c5c9c9c4c4c3c3c%10c1c1c%10c3c3c4c9c4c5c5c6c8c6c7c(c21)c1c%10c3c4c5c61)Cc1ccccc1
• Title of publication: Reaction of C602- with Organic Halides Revisited in DMF: Proton Transfer from Water to RC60- and Unexpected Formation of 1,2-Dihydro[60]fullerenes
• Authors of publication: Wei-Wei Yang; Zong-Jun Li; Xiang Gao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4086 - 4094
• a: 16.992 ± 0.0018 Å
• b: 10.2389 ± 0.0011 Å
• c: 24.0163 ± 0.0018 Å
• α: 90°
• β: 123.714 ± 0.005°
• γ: 90°
• Cell volume: 3475.6 ± 0.6 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 2
• 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: 0.1282
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No