Information card for entry 2228406

Structure parameters

• Chemical name: Diaquabis[2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1<i>H</i>- imidazol-2-yl-κ<i>N</i>^3^)nicotinato-κ<i>N</i>]manganese(II)
• Formula: C26 H32 Mn N6 O8
• Calculated formula: C26 H32 Mn N6 O8
• SMILES: [Mn]12([n]3c(c(C(=O)[O-])ccc3)C3N[C@](C(=O)[N]1=3)(C)C(C)C)([n]1c(c(C(=O)[O-])ccc1)C1N[C@](C(=O)[N]2=1)(C)C(C)C)([OH2])[OH2].[Mn]12([n]3c(c(C(=O)[O-])ccc3)C3N[C@@](C(=O)[N]1=3)(C)C(C)C)([n]1c(c(C(=O)[O-])ccc1)C1N[C@@](C(=O)[N]2=1)(C)C(C)C)([OH2])[OH2]
• Title of publication: Diaquabis[2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-2-yl-κ<i>N</i>^3^)nicotinato-κ<i>N</i>]manganese(II)
• Authors of publication: Gao, Peng; Liu, Ji-Zhong; Zhang, Zhong; Huang, Zhong-Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1668
• a: 12.62 ± 0.003 Å
• b: 19.753 ± 0.004 Å
• c: 23.017 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5738 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes