Information card for entry 4348122

Structure parameters

• Formula: C60 H36 B Cl N6 S6
• Calculated formula: C60 H36 B Cl N6 S6
• SMILES: [B]12(n3c4c5c(ccc(c5c3N=c3c5c(ccc(c5c(N=c5c6c(ccc(c6c(=N4)n15)Sc1ccccc1)Sc1ccccc1)[n]23)Sc1ccccc1)Sc1ccccc1)Sc1ccccc1)Sc1ccccc1)Cl
• Title of publication: Tuning Up an Electronic Structure of the Subphthalocyanine Derivatives toward Electron-Transfer Process in Noncovalent Complexes with C₆₀ and C₇₀ Fullerenes: Experimental and Theoretical Studies.
• Authors of publication: Rhoda, Hannah M.; Kayser, Mathew P.; Wang, Yefeng; Nazarenko, Alexander Y.; Belosludov, Rodion V.; Kiprof, Paul; Blank, David A.; Nemykin, Victor N.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 19
• Pages of publication: 9549 - 9563
• a: 21.6424 ± 0.0007 Å
• b: 21.6424 ± 0.0007 Å
• c: 19.4859 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7904.3 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections: 0.169
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9016
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No