Information card for entry 4117042

Structure parameters

• Formula: C80 H92 B2 N6
• Calculated formula: C80 H92 B2 N6
• SMILES: C12CCC(CC1)N(N2c1cc(c(N2C3CCC(CC3)N2C(C)(C)C)cc1C)C)C(C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C
• Title of publication: Charge-Localized p-Phenylenedihydrazine Radical Cations: ESR and Optical Studies of Intramolecular Electron Transfer Rates
• Authors of publication: Stephen F. Nelsen; Rustem F. Ismagilov; Douglas R. Powell
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 10213 - 10222
• a: 9.5607 ± 0.0002 Å
• b: 13.7553 ± 0.0002 Å
• c: 25.5637 ± 0.0002 Å
• α: 90°
• β: 96.846 ± 0.002°
• γ: 90°
• Cell volume: 3337.92 ± 0.09 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections: 0.1284
• Weighted residual factors for significantly intense reflections: 0.1141
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No