Information card for entry 8105251

Structure parameters

• Formula: C8 H12 O3
• Calculated formula: C8 H12 O3
• Title of publication: Crystal structure of diisobutyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate, C16H24O6
• Authors of publication: Li, Zhuang-Yu; Liu, E.; Liu, Xiao-Jing; Jian, Fang-Fang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 665 - 666
• a: 6.341 ± 0.0013 Å
• b: 7.343 ± 0.0015 Å
• c: 10.241 ± 0.002 Å
• α: 94.06 ± 0.03°
• β: 103.89 ± 0.03°
• γ: 113.13 ± 0.03°
• Cell volume: 418.3 ± 0.2 ų
• Cell temperature: 295 ± 4 K
• Ambient diffraction temperature: 295.3 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No