Information card for entry 4343230

Structure parameters

• Formula: C24 H27 Cl N2 O8 Zn
• Calculated formula: C24 H27 Cl N4 O8 Zn
• SMILES: C1[C@@]2(C([C@@]3(C[N]41CC(=O)O[Zn]154([N]([C@@H]2c2cccc[n]12)([C@H]3c1cccc[n]51)C)Cl)C(=O)OC)(O)O)C(=O)OC
• Title of publication: Kinetically Inert Bispidol-Based Cu(II) Chelate for Potential Application to (64/67)Cu Nuclear Medicine and Diagnosis.
• Authors of publication: Roux, Amandine; Nonat, Aline M.; Brandel, Jérémy; Hubscher-Bruder, Véronique; Charbonnière, Loïc J
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 4431 - 4444
• a: 9.0749 ± 0.0002 Å
• b: 16.9463 ± 0.0004 Å
• c: 17.5698 ± 0.0004 Å
• α: 90°
• β: 106.381 ± 0.001°
• γ: 90°
• Cell volume: 2592.31 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No