Information card for entry 4021382

Structure parameters

• Chemical name: 1,2-bis(3,8-di-t-butylphenalen-1-ylidene)etane
• Formula: C46 H54 Cl4
• Calculated formula: C45.72 H53.44 Cl3.44
• Title of publication: Steric Modulations in the Reversible Dimerizations of Phenalenyl Radicals via Unusually Weak Carbon-Centered π- and σ-Bonds
• Authors of publication: V. Zaitsev; S. V. Rosokha; M. Head-Gordon; J. K. Kochi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 520 - 526
• a: 11.9777 ± 0.0009 Å
• b: 15.4966 ± 0.0012 Å
• c: 11.5901 ± 0.0009 Å
• α: 90°
• β: 113.023 ± 0.002°
• γ: 90°
• Cell volume: 1979.9 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.2162
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections: 0.2747
• Weighted residual factors for significantly intense reflections: 0.1949
• Goodness-of-fit parameter for all reflections: 1.017
• Goodness-of-fit parameter for significantly intense reflections: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No