Information card for entry 7120547

Structure parameters

• Common name: Cage+C60
• Chemical name: Cage+C60
• Formula: C126 H65 Cl2 N3 O6 S18
• Calculated formula: C126 H65 Cl2 N3 O6 S18
• Title of publication: Ionic manipulation of the charge-transfer characteristics and photo-dynamics in a complex of an electronically-tuned monopyrrolo-tetrathiafulvalene cage confining [60]fullerene
• Authors of publication: Bähring, Steffen; Larsen, Karina Risom; Supur, Mustafa; Nielsen, Kent A.; Poulsen, Thomas; Ohkubo, Kei; Marlatt, Craig W.; Miyazaki, Eigo; Takimiya, Kazuo; Flood, Amar H.; Fukuzumi, Shunichi; Jeppesen, Jan Oskar Oskar
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 16.902 ± 0.003 Å
• b: 26.87 ± 0.005 Å
• c: 21.474 ± 0.004 Å
• α: 90°
• β: 92.102 ± 0.007°
• γ: 90°
• Cell volume: 9746 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1476
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2366
• Weighted residual factors for all reflections included in the refinement: 0.2605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.441
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No