Information card for entry 7013416

Structure parameters

• Formula: C8 H14 Cu N6 S2
• Calculated formula: C8 H14 Cu N6 S2
• SMILES: CC1C(C)=[N]2[Cu]3(SC(=N[N]=13)NC)SC(=N2)NC
• Title of publication: Structural trends in copper(II) bis(thiosemicarbazone) radiopharmaceuticals
• Authors of publication: Blower, Philip J.; Castle, Thomas C.; Cowley, Andrew R.; Dilworth, Jonathan R.; Donnelly, Paul S.; Labisbal, Elena; Sowrey, Frank E.; Teat, Simon J.; Went, Michael J.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 23
• Pages of publication: 4416 - 4425
• a: 12.3084 ± 0.0004 Å
• b: 12.9874 ± 0.0005 Å
• c: 8.2414 ± 0.0003 Å
• α: 90°
• β: 90.591 ± 0.003°
• γ: 90°
• Cell volume: 1317.35 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for all reflections included in the refinement: 0.0325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0696
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No