Information card for entry 7004877

Structure parameters

• Formula: C18.5 H26.5 N7.5 Ni O3.5 S2
• Calculated formula: C18.5 H26.5 N7.5 Ni O3.5 S2
• Title of publication: Bifunctional chelators for copper radiopharmaceuticals: the synthesis of [Cu(ATSM)-amino acid] and [Cu(ATSM)-octreotide] conjugates.
• Authors of publication: Cowley, Andrew R.; Dilworth, Jonathan R.; Donnelly, Paul S.; Heslop, Julia M.; Ratcliffe, Steven J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 2
• Pages of publication: 209 - 217
• a: 27.3837 ± 0.0004 Å
• b: 7.2624 ± 0.0002 Å
• c: 27.4189 ± 0.0004 Å
• α: 90°
• β: 119.604 ± 0.0008°
• γ: 90°
• Cell volume: 4741.01 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections included in the refinement: 0.0358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No