Information card for entry 4516872

Structure parameters

• Formula: C16 H6 N4 O4
• Calculated formula: C16 H6 N4 O4
• SMILES: O=N(=O)c1cc2c(c3c(c(c2cc1)C#N)ccc(N(=O)=O)c3)C#N
• Title of publication: Extending the Scope of a New Cyanation: Design and Synthesis of an Anthracene Derivative with an Exceptionally Low LUMO Level and Improved Solubility.
• Authors of publication: Glöcklhofer, Florian; Morawietz, Andreas J.; Stöger, Berthold; Unterlass, Miriam M.; Fröhlich, Johannes
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 1594 - 1600
• a: 3.7419 ± 0.0004 Å
• b: 8.4966 ± 0.0009 Å
• c: 20.448 ± 0.002 Å
• α: 90°
• β: 90.597 ± 0.003°
• γ: 90°
• Cell volume: 650.08 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for significantly intense reflections: 1.61
• Goodness-of-fit parameter for all reflections included in the refinement: 1.54
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No