Information card for entry 7702071

Structure parameters

• Formula: C28 H38.19 Cu N10 O12.19
• Calculated formula: C28 H38.19 Cu N10 O12.19
• Title of publication: Evaluation of H2CHXdedpa, H2dedpa- and H2CHXdedpa-N,N'-propyl-2-NI ligands for (64)Cu(ii) radiopharmaceuticals.
• Authors of publication: Ramogida, Caterina F.; Boros, Eszter; Patrick, Brian O.; Zeisler, Stefan K.; Kumlin, Joel; Adam, Michael J.; Schaffer, Paul; Orvig, Chris
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 33
• Pages of publication: 13082 - 13090
• a: 13.1713 ± 0.0014 Å
• b: 15.9359 ± 0.0016 Å
• c: 31.481 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6607.8 ± 1.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No