Information card for entry 7045276

Structure parameters

• Formula: C13 H22 N6 S2
• Calculated formula: C13 H22 N6 S2
• SMILES: CC1CC(C)(N(C(=S)NCC=C)N=1)NNC(=S)NCC=C
• Title of publication: Isomerism and reactivity of nickel(ii) acetylacetonate bis(thiosemicarbazone) complexes.
• Authors of publication: Bilyj, Jessica K.; Riley, Mark J.; Bernhardt, Paul V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 6
• Pages of publication: 2018 - 2030
• a: 10.0053 ± 0.0002 Å
• b: 17.3101 ± 0.0003 Å
• c: 10.1355 ± 0.0002 Å
• α: 90°
• β: 101.384 ± 0.002°
• γ: 90°
• Cell volume: 1720.86 ± 0.06 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No