Information card for entry 7015297

Structure parameters

• Formula: C21 H18 Cu N4 O7
• Calculated formula: C21 H18 Cu N4 O7
• SMILES: C1(=O)c2cccc3CN(Cc4cccc5C(=O)O[Cu]([n]23)([n]45)(O1)[OH2])Cc1ccc(cc1)N(=O)=O
• Title of publication: One to chelate them all: investigation of a versatile, bifunctional chelator for (64)Cu, (99m)Tc, Re and Co.
• Authors of publication: Boros, Eszter; Lin, Yi-Heng Scott; Ferreira, Cara L.; Patrick, Brian O.; Häfeli, Urs O; Adam, Michael J.; Orvig, Chris
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 23
• Pages of publication: 6253 - 6259
• a: 7.143 ± 0.002 Å
• b: 8.335 ± 0.002 Å
• c: 18.901 ± 0.005 Å
• α: 77.781 ± 0.004°
• β: 79.755 ± 0.005°
• γ: 65.266 ± 0.004°
• Cell volume: 993.8 ± 0.5 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1297
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2387
• Weighted residual factors for all reflections included in the refinement: 0.2535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No