Information card for entry 4021380

Structure parameters

• Chemical name: 2,5-ditertbutylphenalene"
• Formula: C21 H26
• Calculated formula: C21 H25
• SMILES: c12CC(=Cc3cc(cc(c13)ccc2)C(C)(C)C)C(C)(C)C
• 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: 15.4353 ± 0.0012 Å
• b: 10.5395 ± 0.0007 Å
• c: 21.014 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3418.6 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 2
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections: 0.2253
• Weighted residual factors for significantly intense reflections: 0.1872
• Goodness-of-fit parameter for all reflections: 1.003
• 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: Yes
• Has Fobs: No