Information card for entry 7224090

Structure parameters

• Common name: iron maleate tetrahydrate
• Chemical name: Tetra-aqua-bis(hydrogen maleato)-iron(ii)
• Formula: C8 H14 Fe O12
• Calculated formula: C8 H14 Fe O12
• SMILES: C(=O)(/C=C\C(=O)O[Fe]([OH2])([OH2])([OH2])([OH2])OC(=O)/C=C\C(=O)O)O
• Title of publication: The crucial role of water in shaping low-barrier hydrogen bonds.
• Authors of publication: Ruggiero, Michael T.; Korter, Timothy M.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 5521 - 5528
• a: 5.2115 ± 0.0002 Å
• b: 7.3307 ± 0.0003 Å
• c: 9.2529 ± 0.0004 Å
• α: 109.019 ± 0.002°
• β: 105.339 ± 0.002°
• γ: 92.53 ± 0.002°
• Cell volume: 318.98 ± 0.02 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No