Information card for entry 7120585

Structure parameters

• Formula: C20 H20 N4 O S2
• Calculated formula: C20 H20 N4 O S2
• SMILES: s1c(c(OCCCCCC)nc1c1ncccc1)c1cccc2nsnc12
• Title of publication: Pushing to the Low Limits: Tetraazaanthracenes with Very Low-Lying LUMO Levels and Near-Infrared Absorption
• Authors of publication: Gampe, Dominique Mario; Schramm, Stefan; Nöller, Florian; Weiss, Dieter; Görls, Helmar; Naumov, Pance; Beckert, Rainer
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 18.346 ± 0.0004 Å
• b: 13.612 ± 0.0003 Å
• c: 23.845 ± 0.0005 Å
• α: 90°
• β: 104.844 ± 0.001°
• γ: 90°
• Cell volume: 5756 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No