Information card for entry 7705469

Structure parameters

• Formula: C18 H34 Cl2 Cu N2 O12 S2
• Calculated formula: C18 H34 Cl2 Cu N2 O12 S2
• Title of publication: Revisiting dithiadiaza macrocyclic chelators for copper-64 PET imaging.
• Authors of publication: Shuvaev, Sergey; Suturina, Elizaveta A.; Rotile, Nicholas J.; Astashkin, Andrei; Ziegler, Christopher J.; Ross, Alana W.; Walker, Tia L.; Caravan, Peter; Taschner, Ian S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 40
• Pages of publication: 14088 - 14098
• a: 9.4305 ± 0.0004 Å
• b: 16.2613 ± 0.0008 Å
• c: 9.6556 ± 0.0005 Å
• α: 90°
• β: 114.665 ± 0.002°
• γ: 90°
• Cell volume: 1345.61 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0602
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No