Information card for entry 7013406

Structure parameters

• Formula: C10 H20 Cu N6 O S3
• Calculated formula: C10 H20 Cu N6 O S3
• SMILES: [Cu]123[N](=C(C(C)=[N]3N=C(S1)NC)C)N=C(S2)NC.O=S(C)C
• 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: 8.0485 ± 0.0013 Å
• b: 14.086 ± 0.002 Å
• c: 15.071 ± 0.002 Å
• α: 90°
• β: 97.864 ± 0.003°
• γ: 90°
• Cell volume: 1692.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.6872 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No