Information card for entry 4116566

Structure parameters

• Formula: C13 H20 O2
• Calculated formula: C13 H20 O2
• SMILES: o1c(=O)cc(cc1C(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: 10.694 ± 0.0008 Å
• b: 10.0875 ± 0.0008 Å
• c: 11.8878 ± 0.0009 Å
• α: 90°
• β: 106.054 ± 0.001°
• γ: 90°
• Cell volume: 1232.39 ± 0.16 ų
• Cell temperature: 162 ± 2 K
• Ambient diffraction temperature: 162 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections: 0.1397
• Weighted residual factors for significantly intense reflections: 0.1215
• Goodness-of-fit parameter for all reflections: 1.011
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No