Information card for entry 2225817

Structure parameters

• Chemical name: Diaquabis{5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>- imidazole-4-carboxylato}manganese(II)
• Formula: C16 H16 Mn N10 O10
• Calculated formula: C16 H16 Mn N10 O10
• SMILES: c12C(=O)O[Mn]3([n]2c(Cn2cncn2)[nH]c1C(=O)O)([n]1c(Cn2cncn2)[nH]c(c1C(=O)O3)C(=O)O)([OH2])[OH2]
• Title of publication: Diaquabis{5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-imidazole-4-carboxylato}manganese(II)
• Authors of publication: Ding, De-Gang; Tong, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: m517
• a: 7.73 ± 0.002 Å
• b: 14.498 ± 0.003 Å
• c: 11.588 ± 0.004 Å
• α: 90°
• β: 125.7 ± 0.02°
• γ: 90°
• Cell volume: 1054.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes