Information card for entry 4117158

Structure parameters

• Formula: C50 H62 B N4
• Calculated formula: C50 H62 B N4
• SMILES: C12N(N(C(CC1)CC2)c1ccc(cc1)N1C2CCC(N1C(C)(C)C)CC2)C(C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Charge Localization in a Dihydrazine Analogue of Tetramethyl-p-phenylenediamine Radical Cation
• Authors of publication: Stephen F. Nelsen; Rustem F. Ismagilov; Douglas R. Powell
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 6313 - 6314
• a: 14.8524 ± 0.0002 Å
• b: 13.9105 ± 0.0003 Å
• c: 40.8752 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8445 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections: 0.1398
• Weighted residual factors for significantly intense reflections: 0.1133
• Goodness-of-fit parameter for all reflections: 1.168
• Goodness-of-fit parameter for significantly intense reflections: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No