Information card for entry 7238903

Structure parameters

• Formula: C92 H68 N
• Calculated formula: C91.9738 H68 N
• Title of publication: Structure and spectral properties of fullerene ‒ tetraoctylammonium bromide composition in neutral and ionic states: experimental data and theoretical analysis
• Authors of publication: Shestakov, Alexander F.; Konarev, Dmitri V.; Simonov, Sergey V.; Khasanov, Salavat S.; Lapshin, Alexander N.; Goldshleger, Nataliya F.
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 22
• Pages of publication: 8341
• a: 14.727 ± 0.001 Å
• b: 18.251 ± 0.002 Å
• c: 22.211 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5969.9 ± 0.9 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 3
• 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: 0.198
• Residual factor for significantly intense reflections: 0.1222
• Weighted residual factors for significantly intense reflections: 0.311
• Weighted residual factors for all reflections included in the refinement: 0.3396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No