Information card for entry 2228408

Structure parameters

• Chemical name: Aqua(4-nitrophthalato-κ<i>O</i>^1^)bis[2-(1<i>H</i>-pyrazol-3-yl- κ<i>N</i>^2^)pyridine-κ<i>N</i>]manganese(II) hemihydrate
• Formula: C24 H20 Mn N7 O7.5
• Calculated formula: C24 H19 Mn N7 O7.5
• SMILES: c1cc2c3cccc[n]3[Mn]3([n]2[nH]1)([n]1c(cc[nH]1)c1cccc[n]31)(OC(=O)c1ccc(cc1C(=O)[O-])N(=O)=O)[OH2].O
• Title of publication: Aqua(4-nitrophthalato-κ<i>O</i>^1^)bis[2-(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>^2^)pyridine-κ<i>N</i>]manganese(II) hemihydrate
• Authors of publication: Ni, Lei; Zhao, Ji-Li; Wei, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1550
• a: 10.5996 ± 0.0007 Å
• b: 11.2654 ± 0.0007 Å
• c: 11.9493 ± 0.0007 Å
• α: 96.275 ± 0.002°
• β: 112.485 ± 0.002°
• γ: 96.902 ± 0.002°
• Cell volume: 1289.94 ± 0.14 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0416
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes