Information card for entry 7025181

Structure parameters

• Formula: C56 H66 F12 N8 O10 P2 Zn4
• Calculated formula: C56 H66 F12 N8 O10 P2 Zn4
• SMILES: c1cccc2C[N]34CC5=[O][Zn]64([n]12)[O]1c2c(C3)cc(C)cc2C[N]2(C(C)C)Cc3[n](cccc3)[Zn]12([O]=C(O6)C)OC1C[N]23Cc4cccc[n]4[Zn]43([O]=1)[O]1c3c(C2)cc(C)cc3C[N]2(C(C)C)Cc3[n](cccc3)[Zn]12(O5)[O]=C(O4)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Unsymmetrical dizinc complexes as models for the active sites of phosphohydrolases.
• Authors of publication: Jarenmark, Martin; Csapó, Edit; Singh, Jyoti; Wöckel, Simone; Farkas, Etelka; Meyer, Franc; Haukka, Matti; Nordlander, Ebbe
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 35
• Pages of publication: 8183 - 8194
• a: 12.5983 ± 0.0002 Å
• b: 19.479 ± 0.0003 Å
• c: 12.5532 ± 0.0004 Å
• α: 90°
• β: 97.187 ± 0.002°
• γ: 90°
• Cell volume: 3056.38 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No