Information card for entry 1101104

Structure parameters

• Formula: C12 H12 N10 Ni O4 S2
• Calculated formula: C12 H12 N10 Ni O4 S2
• SMILES: [Ni]([OH2])([OH2])([n]1cnn2c1[nH]c(=O)cc2)(N=C=S)([n]1cnn2ccc(=O)[nH]c12)N=C=S
• Title of publication: Diaquabis(4,5-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-one-N^3^) bis-(thyocianato)nickel(II)
• Authors of publication: Mohammad Abul-Haj; Miguel Quirós; Juan M. Salas
• Journal of publication: Acta Crystallographica, Section C
• Year of publication: 2000
• Journal volume: 56
• Pages of publication: 934 - 935
• a: 7.804 ± 0.0003 Å
• b: 7.9946 ± 0.0003 Å
• c: 8.987 ± 0.0003 Å
• α: 106.331 ± 0.003°
• β: 108.534 ± 0.003°
• γ: 105.041 ± 0.003°
• Cell volume: 471.17 ± 0.03 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 significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0971
• Duplicate of: 2011228
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No