Information card for entry 4311229

Structure parameters

• Formula: C17 H37 N8 O10 P Zn2
• Calculated formula: C17 H37 N8 O10 P Zn2
• SMILES: [Zn]1234([N](C)(C)CC[N]2(Cc2n3[n]3[Zn]56([O]=P(O1)(OC)OC)([N](Cc3c2)(CC[N]6(C)C)C)ON(=[O]5)=O)C)ON(=[O]4)=O
• Title of publication: Correlation of Structure and Function in Oligonuclear Zinc(II) Model Phosphatases
• Authors of publication: Bernhard Bauer-Siebenlist; Franc Meyer; Etelka Farkas; Denis Vidovic; Jose Antonio Cuesta-Seijo; Regine Herbst-Irmer; Hans Pritzkow
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4189 - 4202
• a: 11.127 ± 0.002 Å
• b: 7.9082 ± 0.0016 Å
• c: 31.715 ± 0.006 Å
• α: 90°
• β: 95.89 ± 0.03°
• γ: 90°
• Cell volume: 2776 ± 0.9 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No