Information card for entry 2222095

Structure parameters

• Chemical name: Aqua(propanedioato-κ^2^<i>O</i>^1^,<i>O</i>^3^[2-(1<i>H</i>-pyrazol-1-yl- κ<i>N</i>^2^)-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>'])nickel(II) trihydrate
• Formula: C18 H20 N4 Ni O8
• Calculated formula: C18 H20 N4 Ni O8
• SMILES: c12ccc3ccc4n5ccc[n]5[Ni]56([n]4c3c1[n]5ccc2)(OC(=O)CC(=O)O6)[OH2].O.O.O
• Title of publication: Aqua(propanedioato-κ^2^<i>O</i>^1^,<i>O</i>^3^)[2-(1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>']nickel(II) trihydrate
• Authors of publication: Yan, Huai Yi; Hu, Tai Qiu; Shi, Jing Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: m647
• a: 7.8066 ± 0.0014 Å
• b: 11.639 ± 0.002 Å
• c: 12.159 ± 0.002 Å
• α: 109.234 ± 0.002°
• β: 103.493 ± 0.002°
• γ: 90.601 ± 0.002°
• Cell volume: 1009.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes