Information card for entry 2008417

Structure parameters

• Chemical name: 3,5-di-tert-butyl-1,2-benzoquinone
• Formula: C14 H20 O2
• Calculated formula: C14 H20 O2
• SMILES: O=C1C=C(C=C(C1=O)C(C)(C)C)C(C)(C)C
• Title of publication: 3,5-Di-<i>tert</i>-butyl-1,2-benzoquinone
• Authors of publication: Horng, Den-Nan; Chyn, Jong-Pyng; Shieh, Kuan-Jiunn; Chou, Jeh-Li; Wen, Yuh-Sheng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 652 - 653
• a: 9.285 ± 0.001 Å
• b: 11.86 ± 0.003 Å
• c: 12.53 ± 0.002 Å
• α: 90°
• β: 102.94 ± 0.01°
• γ: 90°
• Cell volume: 1344.8 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.081
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.052
• Goodness-of-fit parameter for significantly intense reflections: 1.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No