Information card for entry 7040741

Structure parameters

• Formula: C54 H54 Cl2 N14 O26 P2 Zn4
• Calculated formula: C54 H54 Cl2 N14 O26 P2 Zn4
• SMILES: c1cccc2C[N]34C[C@@H]5[O]6[Zn]3([n]12)([n]1c(C4)cccc1)[O]=P1(O[Zn]26([NH](C5)Cc3[n]2cccc3)[O]=P2(O[Zn]345[n]6ccccc6C[N]3(Cc3cccc[n]43)C[C@H]3[O]5[Zn]4(O1)([NH](C3)Cc1[n]4cccc1)O2)Oc1ccc(N(=O)=O)cc1N(=O)=O)Oc1ccc(N(=O)=O)cc1N(=O)=O.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: 8.8153 ± 0.001 Å
• b: 14.3078 ± 0.0018 Å
• c: 14.6939 ± 0.0018 Å
• α: 67.511 ± 0.012°
• β: 72.975 ± 0.011°
• γ: 82.475 ± 0.01°
• Cell volume: 1636.9 ± 0.4 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No