Information card for entry 7240725

Structure parameters

• Common name: Sodium hydrogen maleate trihydrate
• Formula: C4 H9 Na O7
• Calculated formula: C4 H9 Na O7
• SMILES: [Na]([O]=C(/C=C\C(=O)[O-])O)([OH2])([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: 5.9224 ± 0.0004 Å
• b: 6.2512 ± 0.0003 Å
• c: 11.2141 ± 0.0007 Å
• α: 103.935 ± 0.007°
• β: 91.49 ± 0.006°
• γ: 99.823 ± 0.007°
• Cell volume: 396.07 ± 0.04 ų
• Cell temperature: 15 ± 2 K
• Ambient diffraction temperature: 15 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0185
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for all reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0194
• Goodness-of-fit parameter for all reflections: 3.8153
• Goodness-of-fit parameter for significantly intense reflections: 3.8153
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.3531 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No