Information card for entry 4111780

Structure parameters

• Formula: C92 H148 Na2 O20 V2
• Calculated formula: C92 H148 Na2 O20 V2
• SMILES: [V]12345Oc6c(cc(cc6[O]1[Na]16([O]3([Na]3([O]5c5c(O4)c(cc(c5)C(C)(C)C)C(C)(C)C)([OH]C)([OH]C)[O]4[V]57(Oc8c(cc(cc48)C(C)(C)C)C(C)(C)C)(Oc4c(cc(cc4[O]135)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1[O]67)C(C)(C)C)C(C)(C)C)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)([OH]C)[OH]C)C(C)(C)C)C(C)(C)C.OC.OC.OC.OC
• 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: 11.7291 ± 0.0011 Å
• b: 15.5341 ± 0.0014 Å
• c: 15.7892 ± 0.0014 Å
• α: 106.088 ± 0.002°
• β: 109.458 ± 0.002°
• γ: 104.263 ± 0.002°
• Cell volume: 2417.3 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1047
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No