Information card for entry 1564075

Structure parameters

• Chemical name: diaaqua-bis(pyridazine-3-carboxylato)-manganese(II) dihydrate
• Formula: C10 H14 Mn N4 O8
• Calculated formula: C10 H14 Mn N4 O8
• SMILES: [Mn]12([OH2])([n]3c(cccn3)C(=O)O1)([n]1c(cccn1)C(=O)O2)[OH2].O.O
• Title of publication: Comparison of structural, spectroscopic, theoretical and thermal properties of metal complexes (Zn(II), Mn(II), Cu(II), Ni(II) and Co(II)) of pyridazine-3-carboxylic acid and pyridazine-4-carboxylic acids
• Authors of publication: Świderski, Grzegorz; Łyszczek, Renata; Wojtulewski, Sławomir; Kalinowska, Monika; Świsłocka, Renata; Lewandowski, Włodzimierz
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 512
• Pages of publication: 119865
• a: 5.3124 ± 0.0004 Å
• b: 7.3148 ± 0.0004 Å
• c: 9.7421 ± 0.0007 Å
• α: 80.58 ± 0.005°
• β: 89.658 ± 0.006°
• γ: 72.544 ± 0.006°
• Cell volume: 355.89 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No