Information card for entry 2201322

Structure parameters

• Chemical name: trans-Diaquabis(2-pyridylethanol-N,O)nickel(II) disaccharinate
• Formula: C28 H30 N4 Ni O10 S2
• Calculated formula: C28 H30 N4 Ni O10 S2
• SMILES: [Ni]12([n]3ccccc3CC[OH]1)([n]1ccccc1CC[OH]2)([OH2])[OH2].S1(=O)(=O)N=C([O-])c2ccccc12.S1(=O)(=O)N=C([O-])c2ccccc12
• Title of publication: <i>trans</i>-Diaquabis(2-pyridylethanol-<i>N,O</i>)nickel(II) disaccharinate
• Authors of publication: Hamamci, Sevim; Yilmaz, Veysel T.; Thöne, Carsten
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m700 - m701
• a: 8.8009 ± 0.0006 Å
• b: 8.7664 ± 0.0006 Å
• c: 19.084 ± 0.0014 Å
• α: 90°
• β: 100.262 ± 0.003°
• γ: 90°
• Cell volume: 1448.82 ± 0.18 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes