Information card for entry 1503480

Structure parameters

• Formula: C27 H28 N6 O
• Calculated formula: C27 H28 N6 O
• SMILES: OC.N(c1ccc(C(=N\C#N)\C(=C2C=CC(=NC#N)C=C2)c2ccc(N(C)C)cc2)cc1)(C)C
• 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: 12.319 ± 0.0003 Å
• b: 14.533 ± 0.0003 Å
• c: 16.017 ± 0.0004 Å
• α: 64.082 ± 0.0011°
• β: 69.33 ± 0.0011°
• γ: 66.126 ± 0.0013°
• Cell volume: 2303.78 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1294
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No