Information card for entry 7209515

Structure parameters

• Formula: C4 H7 Li O5
• Calculated formula: C4 H7 Li O5
• Title of publication: The low/room-temperature forms of the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and dispersion-corrected density functional study
• Authors of publication: Bonnard, Gaëtan; Barrès, Anne-Lise; Mentré, Olivier; Allis, Damian G.; Gatti, Carlo; Poizot, Philippe; Frayret, Christine
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 2809
• a: 5.3318 ± 0.0005 Å
• b: 9.5162 ± 0.0009 Å
• c: 12.7812 ± 0.0013 Å
• α: 90°
• β: 96.49 ± 0.01°
• γ: 90°
• Cell volume: 644.34 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0266
• Weighted residual factors for all reflections included in the refinement: 0.0321
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No