Information card for entry 4516873

Structure parameters

• Formula: C15 H6 Br N3 O4
• Calculated formula: C15 H6 Br N3 O4
• SMILES: Brc1c2c(c(c3c1cc(N(=O)=O)cc3)C#N)ccc(N(=O)=O)c2
• 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: 7.4784 ± 0.0011 Å
• b: 8.6549 ± 0.0012 Å
• c: 20.629 ± 0.003 Å
• α: 90°
• β: 94.493 ± 0.004°
• γ: 90°
• Cell volume: 1331.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0446
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for significantly intense reflections: 1.38
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No