Information card for entry 7233927

Structure parameters

• Formula: C111 H85 B2 Cl2 Cr F48 N5
• Calculated formula: C111 H85 B2 Cl2 Cr F48 N5
• SMILES: [Cr]12([n]3ccccc3C=[N]1c1c(cccc1C(C)C)C(C)C)([n]1ccccc1C=[N]2c1c(cccc1C(C)C)C(C)C)=NC12CC3CC(C1)CC(C2)C3.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C(Cl)Cl
• Title of publication: Electron-transporting phenazinothiadiazoles with engineered microstructure
• Authors of publication: Benjamin D. Lindner; Fabian Paulus; Anthony L. Appleton; Manuel Schaffroth; Jens U. Engelhart; Korwin M. Schelkle; Olena Tverskoy; Frank Rominger; Manuel Hamburger; Uwe H. F. Bunz
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 9609 - 9612
• a: 18.3275 ± 0.0011 Å
• b: 18.7403 ± 0.0011 Å
• c: 63.453 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21794 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No