Information card for entry 1559613

Structure parameters

• Formula: C60 H86 N2 O8
• Calculated formula: C60 H86 N2 O8
• Title of publication: Tuning phenoxyl-substituted diketopyrrolopyrroles from quinoidal to biradical ground states through (hetero-)aromatic linkers.
• Authors of publication: Rausch, Rodger; Röhr, Merle I S; Schmidt, David; Krummenacher, Ivo; Braunschweig, Holger; Würthner, Frank
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 793 - 802
• a: 15.3311 ± 0.0016 Å
• b: 23.844 ± 0.003 Å
• c: 15.4674 ± 0.0016 Å
• α: 90°
• β: 95.515 ± 0.003°
• γ: 90°
• Cell volume: 5628 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No