Information card for entry 4023197

Structure parameters

• Formula: C60 H78 N6
• Calculated formula: C60 H78 N6
• SMILES: C1(C(=C2C=CN(C=C2)CCCC)C(C(C(C1=C1C=CN(C=C1)CCCC)=C1C=CN(C=C1)CCCC)=C1C=CN(C=C1)CCCC)=C1C=CN(C=C1)CCCC)=C1C=CN(C=C1)CCCC
• Title of publication: Hexakis(4-(N-butylpyridylium))benzene: A Six-Electron Organic Redox System
• Authors of publication: Zhenfu Han; Thomas P. Vaid; Arnold L. Rheingold
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 445 - 450
• a: 9.9338 ± 0.0012 Å
• b: 19.615 ± 0.003 Å
• c: 13.5253 ± 0.0017 Å
• α: 90°
• β: 101.726 ± 0.002°
• γ: 90°
• Cell volume: 2580.5 ± 0.6 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 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: 0.0633
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No