Information card for entry 1566829

Structure parameters

• Chemical name: 1-(pyren-2-yl)-o-carborane
• Formula: C18 H20 B10
• Calculated formula: C18 H20 B10
• Title of publication: Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane
• Authors of publication: Ji, Lei; Riese, Stefan; Schmiedel, Alexander; Holzapfel, Marco; Fest, Maximillian; Nitsch, Jörn; Curchod, Basile F. E.; Friedrich, Alexandra; Wu, Lin; Al Mamari, Hamad H.; Hammer, Sebastian; Pflaum, Jens; Fox, Mark A.; Tozer, David J.; Finze, Maik; Lambert, Christoph; Marder, Todd B.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 7.1379 ± 0.0015 Å
• b: 19.799 ± 0.004 Å
• c: 27.542 ± 0.005 Å
• α: 110.801 ± 0.005°
• β: 90.566 ± 0.009°
• γ: 90.757 ± 0.007°
• Cell volume: 3637.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1396
• Residual factor for significantly intense reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.2479
• Weighted residual factors for all reflections included in the refinement: 0.2695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No