Information card for entry 1505620

Structure parameters

• Formula: C14 H20 O2
• Calculated formula: C14 H20 O2
• SMILES: CC(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: 6.7308 ± 0.0008 Å
• b: 10.0398 ± 0.0012 Å
• c: 10.0115 ± 0.0012 Å
• α: 90°
• β: 92.66 ± 0.002°
• γ: 90°
• Cell volume: 675.81 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No