Information card for entry 7013413

Structure parameters

• Formula: C6 H10 Cu N6 S2
• Calculated formula: C6 H10 Cu N6 S2
• SMILES: [Cu]123SC(=N[N]2=CC=[N]3N=C(S1)NC)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: 4.0832 ± 0.0004 Å
• b: 19.9969 ± 0.0019 Å
• c: 12.7651 ± 0.0012 Å
• α: 90°
• β: 98.607 ± 0.002°
• γ: 90°
• Cell volume: 1030.55 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0383
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.6904 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No