Information card for entry 4116567

Structure parameters

• Formula: C28 H40 O4
• Calculated formula: C28 H40 O4
• SMILES: O=C1Oc2c(OC31OC(=CC(=C3)C(C)(C)C)C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C
• Title of publication: An All-Inorganic, Polyoxometalate-Based Catechol Dioxygenase That Exhibits > 100000 Catalytic Turnovers
• Authors of publication: Heiko Weiner; Richard G. Finke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 9831 - 9842
• a: 9.7459 ± 0.0007 Å
• b: 22.702 ± 0.002 Å
• c: 12.0229 ± 0.0009 Å
• α: 90°
• β: 98.142 ± 0.002°
• γ: 90°
• Cell volume: 2633.3 ± 0.4 ų
• Cell temperature: 165 ± 2 K
• Ambient diffraction temperature: 165 ± 2 K
• Number of distinct elements: 3
• 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: 0.2233
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections: 0.2172
• Weighted residual factors for significantly intense reflections: 0.153
• Goodness-of-fit parameter for all reflections: 0.928
• Goodness-of-fit parameter for significantly intense reflections: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No