Information card for entry 1515674

Structure parameters

• Formula: C52 H60 N10
• Calculated formula: C52 H60 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(CCCCCC)CCCCCC)cc1)c1ccc(N(CCCCCC)CCCCCC)cc1)C#N
• 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: 14.1265 ± 0.0002 Å
• b: 21.8947 ± 0.0004 Å
• c: 15.3826 ± 0.0003 Å
• α: 90°
• β: 93.6655 ± 0.0009°
• γ: 90°
• Cell volume: 4748.04 ± 0.14 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• 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: 0.0949
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1729
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No