Information card for entry 1505621

Structure parameters

• Chemical name: 5,5'-di-tert-butyl-2,2'-bis-p-benzoquinone
• Formula: C20 H22 O4
• Calculated formula: C20 H22 O4
• SMILES: CC(C1=CC(=O)C(=CC1=O)C1=CC(=O)C(=CC1=O)C(C)(C)C)(C)C
• Title of publication: Synthesis, structure, and properties of benzoquinone dimer and trimers bearing t-Bu substituents.
• Authors of publication: Hayashi, Naoto; Yoshikawa, Takahiro; Ohnuma, Takahiro; Higuchi, Hiroyuki; Sako, Katsuya; Uekusa, Hidehiro
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 26
• Pages of publication: 5417 - 5420
• a: 10.392 ± 0.002 Å
• b: 6.462 ± 0.002 Å
• c: 13.048 ± 0.002 Å
• α: 90°
• β: 94.84 ± 0.02°
• γ: 90°
• Cell volume: 873.1 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No