Information card for entry 4117041

Structure parameters

• Formula: C24 H28 B N2
• Calculated formula: C24 H28 B N2
• SMILES: C12N(N(C(CC1)CC2)C(C)(C)C)c1ccccc1.[B-](C#C)(C#C)(C#C)C#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: 7.6781 ± 0.0004 Å
• b: 13.128 ± 0.0008 Å
• c: 21.1967 ± 0.0012 Å
• α: 90°
• β: 92.418 ± 0.002°
• γ: 90°
• Cell volume: 2134.7 ± 0.2 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: 0.074
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections: 0.1206
• Weighted residual factors for significantly intense reflections: 0.1032
• Goodness-of-fit parameter for all reflections: 1.154
• Goodness-of-fit parameter for significantly intense reflections: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No