Information card for entry 1503481

Structure parameters

• Formula: C30 H26 N6
• Calculated formula: C30 H26 N6
• SMILES: N(=C(C(=c1ccc(c2ccccc12)=NC#N)c1ccc(N(C)C)cc1)\c1ccc(N(C)C)cc1)/C#N
• Title of publication: N,N'-Dicyanoquinone diimide-derived donor-acceptor chromophores: conformational analysis and optoelectronic properties.
• Authors of publication: Chiu, Melanie; Jaun, Bernhard; Beels, Marten T. R.; Biaggio, Ivan; Gisselbrecht, Jean-Paul; Boudon, Corinne; Schweizer, W. Bernd; Kivala, Milan; Diederich, François
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 54 - 57
• a: 26.6002 ± 0.0006 Å
• b: 12.4004 ± 0.0008 Å
• c: 17.7239 ± 0.0012 Å
• α: 90°
• β: 120.646 ± 0.005°
• γ: 90°
• Cell volume: 5029.8 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2215
• Weighted residual factors for all reflections included in the refinement: 0.2435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.442
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No