Information card for entry 4116692

Structure parameters

• Formula: C48 H48 B N2
• Calculated formula: C48 H48 B N2
• SMILES: C12N(N(C(CC1)CC2)C(C)(C)C)c1c2ccccc2cc2ccccc12.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Effects of Bridge Redox State Levels on the Electron Transfer and Optical Properties of Intervalence Compounds with Hydrazine Charge-Bearing Units
• Authors of publication: Stephen F. Nelsen; Rustem F. Ismagilov; Douglas R. Powell
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 1924 - 1925
• a: 10.0344 ± 0.0003 Å
• b: 18.0759 ± 0.0005 Å
• c: 20.3609 ± 0.0006 Å
• α: 90°
• β: 90.797 ± 0.002°
• γ: 90°
• Cell volume: 3692.72 ± 0.19 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: 0.0695
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections: 0.1077
• Weighted residual factors for significantly intense reflections: 0.0965
• Goodness-of-fit parameter for all reflections: 1.024
• Goodness-of-fit parameter for significantly intense reflections: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No