Information card for entry 7003190

Structure parameters

• Formula: C58 H66 F6 N8 Na3 O24 P Zn4
• Calculated formula: C58 H62 F6 N8 Na3 O24 P Zn4
• SMILES: c1c2C[N]34CC(O[Zn]564([O]4c7c(cc(C)cc7C3)C[N]37[Zn]4([n]4ccccc4C3)(OC(=[O]5)C)([O]=C(O6)C)OC(=O)C7)[n]2ccc1)=O.[Zn]12345[n]6ccccc6C[N]1(Cc1c6c(C[N]78[Zn]([n]9ccccc9C7)(OC(C8)=O)([O]=C(O2)C)([O]36)OC(=[O]4)C)cc(C)c1)CC(O5)=O.[Na+].O.O.[Na+].O.[P](F)(F)(F)(F)(F)[F-].O.[Na+].O.O
• Title of publication: Symmetrical and unsymmetrical dizinc complexes as models for the active sites of hydrolytic enzymes
• Authors of publication: Jarenmark, Martin; Kappen, Sascha; Haukka, Matti; Nordlander, Ebbe
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 8
• Pages of publication: 993 - 996
• a: 19.523 ± 0.0005 Å
• b: 10.1399 ± 0.0002 Å
• c: 18.1745 ± 0.0005 Å
• α: 90°
• β: 90.181 ± 0.003°
• γ: 90°
• Cell volume: 3597.83 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No