Information card for entry 4027976

Structure parameters

• Formula: C34 H19 Fe N9
• Calculated formula: C34 H19 Fe N9
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=C(C#N)C#N)C(=C(C#N)C#N)C(=C(C#N)C#N)C(=C(C#N)C#N)c1ccc(N(C)C)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 7.4036 ± 0.0005 Å
• b: 40.272 ± 0.003 Å
• c: 9.8627 ± 0.0006 Å
• α: 90°
• β: 104.307 ± 0.005°
• γ: 90°
• Cell volume: 2849.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1535
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No