Information card for entry 7063190

Structure parameters

• Formula: C97 H33 N2
• Calculated formula: C97 H33 N2
• Title of publication: Monomers and dimers of fullerenes in the radical anion salts with dyes, (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
• Journal volume: 48
• Journal issue: 22
• Pages of publication: 10002 - 10009
• a: 10.6964 ± 0.0004 Å
• b: 15.0127 ± 0.0007 Å
• c: 33.7803 ± 0.0014 Å
• α: 90°
• β: 92.748 ± 0.004°
• γ: 90°
• Cell volume: 5418.3 ± 0.4 ų
• Cell temperature: 103 ± 1 K
• Ambient diffraction temperature: 103 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1852
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No