Information card for entry 1519382

Structure parameters

• Formula: C59 H79 B Cl N6 O13 S6
• Calculated formula: C57.125 H71.485 B Cl0.25 N6 O13 S6
• Title of publication: Taming C60fullerene: tuning intramolecular photoinduced electron transfer process with subphthalocyanines
• Authors of publication: Rudolf, Marc; Trukhina, Olga; Perles, Josefina; Feng, Lai; Akasaka, Takeshi; Torres, Tomas; Guldi, Dirk M.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 4141
• a: 17.809 ± 0.002 Å
• b: 18.594 ± 0.002 Å
• c: 22.412 ± 0.003 Å
• α: 73.894 ± 0.004°
• β: 83.175 ± 0.004°
• γ: 71.769 ± 0.003°
• Cell volume: 6768.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1661
• Residual factor for significantly intense reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.2951
• Weighted residual factors for all reflections included in the refinement: 0.3655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.315
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No