Information card for entry 2228755

Structure parameters

• Chemical name: Aqua(4-nitrophthalato)bis[2-(1<i>H</i>-pyrazol-3-yl)pyridine]zinc(II) hemihydrate
• Formula: C24 H20 N7 O7.5 Zn
• Calculated formula: C24 H20 N7 O7.5 Zn
• SMILES: c1cc2c3cccc[n]3[Zn]3([n]2[nH]1)([n]1c(cc[nH]1)c1cccc[n]31)([OH2])OC(=O)c1ccc(cc1C(=O)[O])N(=O)=O.O
• Title of publication: Aqua(4-nitrophthalato)bis[2-(1<i>H</i>-pyrazol-3-yl)pyridine]zinc(II) hemihydrate
• Authors of publication: Ni, Lei; Zhao, Ji-Li; Wei, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m105
• a: 10.4284 ± 0.0006 Å
• b: 11.1844 ± 0.0007 Å
• c: 11.9656 ± 0.0008 Å
• α: 96.508 ± 0.003°
• β: 112.091 ± 0.003°
• γ: 96.366 ± 0.003°
• Cell volume: 1266.84 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes