Information card for entry 2216361

Structure parameters

• Chemical name: Diaquabis[3-(2-pyridyl)-1<i>H</i>-pyrazole- κ^2^<i>N</i>^2^,<i>N</i>^3^]cadmium(II) dinitrate
• Formula: C16 H18 Cd N8 O8
• Calculated formula: C16 H18 Cd N8 O8
• SMILES: N(=O)(=O)[O-].[Cd]12([n]3c(c4cc[nH][n]14)cccc3)([n]1c(c3cccc[n]23)cc[nH]1)([OH2])[OH2].N(=O)(=O)[O-]
• Title of publication: Diaquabis[3-(2-pyridyl)-1<i>H</i>-pyrazole- κ^2^<i>N</i>^2^,<i>N</i>^3^]cadmium(II) dinitrate
• Authors of publication: Chun-Sen Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m3038 - m3039
• a: 8.1283 ± 0.0016 Å
• b: 10.461 ± 0.002 Å
• c: 12.309 ± 0.003 Å
• α: 90°
• β: 94.04 ± 0.03°
• γ: 90°
• Cell volume: 1044 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes