Information card for entry 2238048

Structure parameters

• Chemical name: [Hexane-2,5-dione bis(thiosemicarbazonato)]nickel(II)
• Formula: C8 H14 N6 Ni S2
• Calculated formula: C8 H14 N6 Ni S2
• SMILES: [Ni]123SC(=N[N]2=C(C)CCC(=[N]3N=C(S1)N)C)N
• Title of publication: [Hexane-2,5-dione bis(thiosemicarbazonato)]nickel(II)
• Authors of publication: Shalamzari, Mohammad Safi; Gurbanov, Atash V.; Heidic, Seykens; Kia, Reza; Behrouzi, Shabnam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: m322
• a: 7.8928 ± 0.0003 Å
• b: 8.0378 ± 0.0003 Å
• c: 11.0889 ± 0.0004 Å
• α: 69.72 ± 0.001°
• β: 75.214 ± 0.001°
• γ: 85.693 ± 0.001°
• Cell volume: 637.96 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes