Information card for entry 7040739

Structure parameters

• Formula: C21 H25 Cl2 N5 O9 Zn
• Calculated formula: C21 H25 Cl2 N5 O9 Zn
• SMILES: c1cccc2C[N]34Cc5cccc[n]5[Zn]54([n]12)[NH](CC(C3)O)Cc1cccc[n]51.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Metallohydrolase biomimetics with catalytic and structural flexibility.
• Authors of publication: Mendes, Luisa L.; Englert, Daniel; Fernandes, Christiane; Gahan, Lawrence R.; Schenk, Gerhard; Horn, Adolfo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 46
• Pages of publication: 18510 - 18521
• a: 16.5042 ± 0.0007 Å
• b: 9.3346 ± 0.0004 Å
• c: 32.7148 ± 0.0014 Å
• α: 90°
• β: 95.369 ± 0.004°
• γ: 90°
• Cell volume: 5017.9 ± 0.4 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No