Information card for entry 1577333

Structure parameters

• Formula: C119.6 H164.2 K3 N2 O31.9
• Calculated formula: C119.6 H164.2 K3 N2 O31.9
• Title of publication: Redox-Protonation Landscape of Indenyl-Annulated Perylenes. Chemodivergent Switching of Multistate NIR Chromophores
• Authors of publication: Wiencierz-Paś, Agata; Moshniaha, Liliia; Chmielewski, Piotr J.; Lis, Tadeusz; Waliczek, Mateusz; Kabe, Ryota; Stępień, Marcin
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 22.908 ± 0.009 Å
• b: 37.122 ± 0.014 Å
• c: 30.28 ± 0.01 Å
• α: 90°
• β: 98.54 ± 0.04°
• γ: 90°
• Cell volume: 25464 ± 16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.3549
• Residual factor for significantly intense reflections: 0.1914
• Weighted residual factors for significantly intense reflections: 0.4127
• Weighted residual factors for all reflections included in the refinement: 0.455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.783
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No