Information card for entry 2220143

Structure parameters

• Chemical name: Aqua[2,6-bis(2-pyridylamino)pyridine]sulfatonickel(II) monohydrate
• Formula: C15 H17 N5 Ni O6 S
• Calculated formula: C15 H17 N5 Ni O6 S
• SMILES: [Ni]12([n]3ccccc3Nc3[n]1c(Nc1[n]2cccc1)ccc3)(OS(=O)(=O)[O-])[OH2].O
• Title of publication: Aqua[2,6-bis(2-pyridylamino)pyridine]sulfatonickel(II) monohydrate
• Authors of publication: Lu, Lu; Wang, Jun; Xie, Bin; Zou, Li-Ke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1490 - m1491
• a: 7.3536 ± 0.0008 Å
• b: 18.026 ± 0.002 Å
• c: 12.9125 ± 0.0014 Å
• α: 90°
• β: 95.634 ± 0.002°
• γ: 90°
• Cell volume: 1703.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0232
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0563
• 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