Information card for entry 7013405

Structure parameters

• Formula: C10 H17 N7 Ni S2
• Calculated formula: C10 H17 N7 Ni S2
• SMILES: [Ni]123[N](N=C(S3)NC)=C(C(=[N]1N=C(S2)NC)C)C.N#CC
• 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: 7.2586 ± 0.0002 Å
• b: 16.9149 ± 0.0004 Å
• c: 12.8679 ± 0.0003 Å
• α: 90°
• β: 105.868 ± 0.0009°
• γ: 90°
• Cell volume: 1519.7 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections included in the refinement: 0.0376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3644
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No