Information card for entry 7013410

Structure parameters

• Formula: C8 H14 Cu N6 S2
• Calculated formula: C8 H14 Cu N6 S2
• SMILES: [Cu]123[N](=C(C(CC)=[N]3N=C(S1)N)CC)N=C(S2)N
• 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: 7.884 ± 0.002 Å
• b: 9.188 ± 0.002 Å
• c: 17.962 ± 0.005 Å
• α: 90°
• β: 101.585 ± 0.004°
• γ: 90°
• Cell volume: 1274.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.6872 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No