Information card for entry 2205719

Structure parameters

• Formula: C14 H20 N4 Ni O5 S2
• Calculated formula: C14 H20 N4 Ni O5 S2
• SMILES: [Ni](N=C=S)(N=C=S)([O]=n1ccc(C)cc1)([O]=n1ccc(C)cc1)([OH2])[OH2].O
• Title of publication: Diaquabis(isothiocyanato)bis(4-methylpyridine <i>N</i>-oxide)nickel(II) monohydrate
• Authors of publication: Shi, Jing Min; Liu, Zhe; Lu, Jian Jun; Liu, Lian Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m871 - m872
• a: 7.5665 ± 0.0016 Å
• b: 9.701 ± 0.002 Å
• c: 14.129 ± 0.003 Å
• α: 103.82 ± 0.003°
• β: 98.958 ± 0.003°
• γ: 91.721 ± 0.003°
• Cell volume: 992.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0941
• 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