Information card for entry 7209516

Structure parameters

• Formula: C8 H14 Li2 O10
• Calculated formula: C8 H14 Li2 O10
• 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: 10.561 ± 0.0008 Å
• b: 9.4941 ± 0.0007 Å
• c: 13.2344 ± 0.0008 Å
• α: 90°
• β: 107.394 ± 0.003°
• γ: 90°
• Cell volume: 1266.3 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0501
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for significantly intense reflections: 1.25
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No