Information card for entry 7705470

Structure parameters

• Formula: C14 H32 Cl2 N2 O6 S2
• Calculated formula: C14 H28 Cl2 N2 O6 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: 8.2747 ± 0.0005 Å
• b: 8.4428 ± 0.0005 Å
• c: 8.5526 ± 0.0005 Å
• α: 64.705 ± 0.003°
• β: 89.681 ± 0.003°
• γ: 71.834 ± 0.003°
• Cell volume: 507.59 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.2021
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No