Information card for entry 4023973

Structure parameters

• Formula: C30 H20 N2
• Calculated formula: C30 H20 N2
• SMILES: c12cc3n(c4ccccc4c3cc1n(c1ccccc21)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Ladder-Type π-Conjugated Heteroacenes via Palladium-Catalyzed Double N-Arylation and Intramolecular O-Arylation
• Authors of publication: Keiko Kawaguchi; Koji Nakano; Kyoko Nozaki
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5119 - 5128
• a: 11.835 ± 0.01 Å
• b: 6.627 ± 0.005 Å
• c: 13.806 ± 0.012 Å
• α: 90 ± 0.004°
• β: 102.793 ± 0.004°
• γ: 90 ± 0.004°
• Cell volume: 1055.9 ± 1.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No