Information card for entry 7000309

Structure parameters

• Formula: C10 H18 N6 S2
• Calculated formula: C10 H18 N6 S2
• SMILES: S=C(NC)NN=C1C(=NNC(=S)NC)CCCC1
• Title of publication: Synthetic, structural and kinetic studies on the binding of cyclohexane-1,2-bis(4-methyl-3-thiosemicarbazone) to divalent metal ions (Co, Ni, Cu, Zn or Cd)
• Authors of publication: Al-Karawi, Ahmed Jasim M.; Clegg, William; Harrington, Ross W.; Henderson, Richard A.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 3
• Pages of publication: 564 - 570
• a: 10.1389 ± 0.0007 Å
• b: 8.7161 ± 0.0006 Å
• c: 15.9291 ± 0.0011 Å
• α: 90°
• β: 99.967 ± 0.001°
• γ: 90°
• Cell volume: 1386.44 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No