Information card for entry 4348124

Structure parameters

• Formula: C852 H72 B2 Cl2 N12 S12
• Calculated formula: C851.536 H72 B2 Cl2 N12 S12
• 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: 25.56 ± 0.007 Å
• b: 25.56 ± 0.007 Å
• c: 39.513 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22356 ± 9 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.2626
• Residual factor for significantly intense reflections: 0.199
• Weighted residual factors for significantly intense reflections: 0.5096
• Weighted residual factors for all reflections included in the refinement: 0.548
• Goodness-of-fit parameter for all reflections included in the refinement: 2.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No