Information card for entry 2240362

Structure parameters

• Chemical name: Tetraaquabis(thiocyanato-κ<i>N</i>)nickel(II)‒2,5-dimethylpyrazine (1/4)
• Formula: C26 H40 N10 Ni O4 S2
• Calculated formula: C26 H40 N10 Ni O4 S2
• SMILES: c1(cnc(cn1)C)C.[OH2][Ni]([OH2])(N=C=S)([OH2])([OH2])N=C=S.c1(cnc(cn1)C)C.c1(cnc(cn1)C)C.c1(cnc(cn1)C)C
• Title of publication: Crystal structure of tetraaquabis(thiocyanato-κ<i>N</i>)nickel(II)‒2,5-dimethylpyrazine (1/4)
• Authors of publication: Suckert, Stefan; Wriedt, Mario; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: m18
• a: 13.0731 ± 0.0006 Å
• b: 14.7989 ± 0.0008 Å
• c: 17.3092 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3348.8 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes