Information card for entry 2205063

Structure parameters

• Common name: (2-amino-4,6-dimethylpyrimidine)(nickel(II)thiocyante)
• Chemical name: Tetraaquadithiocyanatonickel(II) tetrakis(2-amino-4,6-dimethylpyrimidine) dihydrate
• Formula: C26 H48 N14 Ni O6 S2
• Calculated formula: C26 H48 N14 Ni O6 S2
• SMILES: c1(nc(cc(C)n1)C)N.C(=N[Ni]([OH2])([OH2])(N=C=S)([OH2])[OH2])=S.O.c1(nc(cc(C)n1)C)N.c1(nc(cc(C)n1)C)N.O.c1(nc(cc(C)n1)C)N
• Title of publication: Tetraaquadithiocyanatonickel(II) tetrakis(2-amino-4,6-dimethylpyrimidine) dihydrate
• Authors of publication: Madhukar Hemamalini; Packianathan Thomas Muthiah; Ray J. Butcher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: m204 - m206
• a: 7.8006 ± 0.0005 Å
• b: 11.6289 ± 0.0008 Å
• c: 11.9121 ± 0.0008 Å
• α: 67.701 ± 0.001°
• β: 75.488 ± 0.001°
• γ: 78.896 ± 0.001°
• Cell volume: 962.12 ± 0.11 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: 0.0652
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes