Information card for entry 7103485

Structure parameters

• Formula: C28 H30 B2 N4
• Calculated formula: C28 H30 B2 N4
• SMILES: B1(Nc2c3c(N1)ccc1c3c(c3ccc4c5c(NB(N4)CCCC)ccc1c35)cc2)CCCC
• Title of publication: Diborylenetetraaminoperylenes (DIBOTAP): a new class of highly fluorescent functional polycyclic aromatic hydrocarbons with N-B-N units.
• Authors of publication: Riehm, Till; De Paoli, Gabriele; Wadepohl, Hubert; De Cola, Luisa; Gade, Lutz H
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 42
• Pages of publication: 5348 - 5350
• a: 9.6091 ± 0.0011 Å
• b: 14.2555 ± 0.0015 Å
• c: 8.2715 ± 0.0009 Å
• α: 90°
• β: 104.586 ± 0.002°
• γ: 90°
• Cell volume: 1096.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1187
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No