Information card for entry 4027977

Structure parameters

• Formula: C54 H32 Cl4 N10
• Calculated formula: C54 H32 Cl4 N10
• SMILES: ClCCl.ClCCl.N(c1ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)(c1ccccc1)c1ccccc1
• Title of publication: Donor-Substituted Octacyano[4]dendralenes: Investigation of π-Electron Delocalization in Their Radical Ions
• Authors of publication: Benjamin Breiten; Markus Jordan; Daisuke Taura; Michal Zalibera; Markus Griesser; Daria Confortin; Corinne Boudon; Jean-Paul Gisselbrecht; W. Bernd Schweizer; Georg Gescheidt; François Diederich
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1760 - 1767
• a: 8.48 ± 0.003 Å
• b: 15.471 ± 0.004 Å
• c: 18.112 ± 0.005 Å
• α: 91.016 ± 0.007°
• β: 94.203 ± 0.008°
• γ: 93.318 ± 0.008°
• Cell volume: 2365.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.2141
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.2696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No