Information card for entry 4311471

Structure parameters

• Formula: C76 H86 Cl2 N12 O18 Zn4
• Calculated formula: C76 H86 Cl2 N12 O18 Zn4
• SMILES: C(C)([N]12Cc3[n](ccn3C)[Zn]342[O]2c5c(C1)cc(C)cc5C[N]15CC(=[O][Zn]678[N](C(C)C)(Cc9[n]6ccn9C)Cc6cc(C)cc9c6[O]7[Zn]67([N](C9)(CC(=[O]3)O7)Cc3n(C)cc[n]63)[O]=C(O8)C(c3ccccc3)c3ccccc3)O[Zn]25([n]2c(n(C)cc2)C1)[O]=C(O4)C(c1ccccc1)c1ccccc1)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Structural and Functional Models of the Active Site of Zinc Phosphotriesterase
• Authors of publication: Håkan Carlsson; Matti Haukka; Ebbe Nordlander
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5681 - 5687
• a: 12.1713 ± 0.0001 Å
• b: 13.5027 ± 0.0002 Å
• c: 23.9281 ± 0.0005 Å
• α: 90°
• β: 97.4863 ± 0.0005°
• γ: 90°
• Cell volume: 3898.95 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No