Information card for entry 1515673

Structure parameters

• Formula: C40.25 H36.5 Cl0.5 N10
• Calculated formula: C40.25 H36.5 Cl0.5 N10
• SMILES: N#CC(=C(C(=C(C#N)C#N)C(=C(C#N)C#N)C(=C(C#N)C#N)c1ccc(N(C(C)C)C(C)C)cc1)c1ccc(N(C(C)C)C(C)C)cc1)C#N.ClCCl
• Title of publication: Donor-substituted octacyano[4]dendralenes: a new class of cyano-rich non-planar organic acceptors
• Authors of publication: Breiten, Benjamin; Wu, Yi-Lin; Jarowski, Peter D.; Gisselbrecht, Jean-Paul; Boudon, Corinne; Griesser, Markus; Onitsch, Christine; Gescheidt, Georg; Schweizer, W. Bernd; Langer, Nicolle; Lennartz, Christian; Diederich, François
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 88
• a: 13.668 ± 0.0006 Å
• b: 12.3175 ± 0.0006 Å
• c: 24.2737 ± 0.0012 Å
• α: 90°
• β: 100.887 ± 0.002°
• γ: 90°
• Cell volume: 4013.1 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.1311
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No