Information card for entry 4514129

Structure parameters

• Common name: Barium hydrogen maleate
• Formula: C16 H28 Ba2 O24
• Calculated formula: C16 H28 Ba2 O24
• SMILES: [Ba]1([OH2])(OC(=O)/C=C\C(=O)O)(O=C([O]1[Ba](OC(=O)/C=C\C(=O)O)([OH2])[OH2])/C=C\C(=O)O)([OH2])([OH2])[OH2].O.C(=O)(/C=C\C(=O)[O-])O.O
• Title of publication: Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations
• Authors of publication: Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon
• Journal of publication: Crystal Growth & Design
• Year of publication: 2017
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 3812
• a: 6.4162 ± 0.0013 Å
• b: 19.016 ± 0.004 Å
• c: 11.412 ± 0.002 Å
• α: 90°
• β: 92.9 ± 0.03°
• γ: 90°
• Cell volume: 1390.6 ± 0.5 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 12 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0229
• Weighted residual factors for all reflections included in the refinement: 0.0223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9996
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No