Information card for entry 7240724

Structure parameters

• Common name: Lithium hydrogen maleate dihydrate
• Formula: C4 H7 Li O6
• Calculated formula: C4 H7 Li O6
• SMILES: O=C([O-])/C=C\C(O)=[O][Li]([OH2])[OH2]
• Title of publication: Hydrogen atoms in bridging positions from quantum crystallographic refinements: Influence of hydrogen atom displacement parameters on geometry and electron density
• Authors of publication: Malaspina, Lorraine Andrade; Hoser, Anna A.; Edwards, Alison; Woinska, Magdalena; Turner, Michael J.; Price, Jason R.; Sugimoto, Kunihisa; Nishibori, Eiji; Burgi, Hans-Beat; Jayatilaka, Dylan; Grabowsky, Simon
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 5.8331 ± 0.0001 Å
• b: 5.9439 ± 0.0001 Å
• c: 18.792 ± 0.0004 Å
• α: 90°
• β: 91.305 ± 0.001°
• γ: 90°
• Cell volume: 651.38 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0195
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for all reflections: 0.016
• Weighted residual factors for significantly intense reflections: 0.016
• Goodness-of-fit parameter for all reflections: 2.4666
• Goodness-of-fit parameter for significantly intense reflections: 2.4666
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No