Information card for entry 4111781

Structure parameters

• Formula: C56 H80 N2 O4 Zn
• Calculated formula: C56 H80 N2 O4 Zn
• SMILES: [Zn]1234([O]=c5c(=[N]3c3cc(cc(c3O1)C(C)(C)C)C(C)(C)C)cc(cc5C(C)(C)C)C(C)(C)C)[O]=c1c(=[N]4c3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C
• Title of publication: Vanadium-Based, Extended Catalytic Lifetime Catechol Dioxygenases: Evidence for a Common Catalyst
• Authors of publication: Cindy-Xing Yin; Richard G. Finke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 9003 - 9013
• a: 11.747 ± 0.003 Å
• b: 12.235 ± 0.003 Å
• c: 20.608 ± 0.006 Å
• α: 83.463 ± 0.005°
• β: 73.939 ± 0.005°
• γ: 75.432 ± 0.004°
• Cell volume: 2751.6 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No