Information card for entry 7114686

Structure parameters

• Common name: RC60H~2~.2CS~2~, compound 3
• Formula: C82 H19 N5 S4
• Calculated formula: C82 H19 N5 S4
• Title of publication: Addition of diprotic nucleophiles to a C60‒tetrazine monoadduct: structural reassignment and correction of a novel rearrangement
• Authors of publication: Miller, Glen P.; Tetreau, Mark C.; Olmstead, Marilyn M.; Lord, Pamela A.; Balch, Alan L.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 18
• Pages of publication: 1758
• a: 13.0656 ± 0.0009 Å
• b: 14.3786 ± 0.0009 Å
• c: 25.8201 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4850.7 ± 0.6 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2125
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No