Information card for entry 4104598

Structure parameters

• Formula: C13 H19 B N8 O2
• Calculated formula: C13 H19 B N8 O2
• SMILES: [B]([n]1cn(cc1)C)(n1cncc1)(n1cncc1)n1cncc1.O.O
• Title of publication: Molecular Design, Device Function and Surface Potential of Zwitterionic Electron Injection Layers
• Authors of publication: Huaping Li; Yunhua Xu; Corey V. Hoven; Chunzeng Li; Jung Hwa Seo; Guillermo C. Bazan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8903 - 8912
• a: 6.753 ± 0.006 Å
• b: 22.44 ± 0.02 Å
• c: 10.447 ± 0.009 Å
• α: 90°
• β: 92.27 ± 0.03°
• γ: 90°
• Cell volume: 1582 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.4703
• Residual factor for significantly intense reflections: 0.1622
• Weighted residual factors for significantly intense reflections: 0.2701
• Weighted residual factors for all reflections included in the refinement: 0.4084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No