Information card for entry 7063191

Structure parameters

• Formula: C186 H84 Cl2 N4
• Calculated formula: C186 H84 Cl2 N4
• Title of publication: Monomers and Dimers of Fullerenes in the Radical Anion Salts with Dye: (Astrophloxine+)2{C60(•-)}2 and (Astrophloxine+)2{C70(-)}2. Suppression of the C60(•-) Dimerization by π-Stacking
• Authors of publication: Sobov, Pavel A.; Faraonov, Maxim A.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 13.9175 ± 0.0003 Å
• b: 19.587 ± 0.0004 Å
• c: 20.4465 ± 0.0005 Å
• α: 89.537 ± 0.002°
• β: 85.172 ± 0.002°
• γ: 88.474 ± 0.002°
• Cell volume: 5551.9 ± 0.2 ų
• Cell temperature: 103 ± 1 K
• Ambient diffraction temperature: 103 ± 1 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 all reflections: 0.1324
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No