Information card for entry 4116565

Structure parameters

• Formula: C14 H20 O2
• Calculated formula: C14 H20 O2
• SMILES: O=C1C=C(C=C(C1=O)C(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: 9.1858 ± 0.0002 Å
• b: 11.7879 ± 0.0002 Å
• c: 12.4318 ± 0.0002 Å
• α: 90°
• β: 102.651 ± 0.001°
• γ: 90°
• Cell volume: 1313.45 ± 0.04 ų
• Cell temperature: 171 ± 2 K
• Ambient diffraction temperature: 171 ± 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: 0.0777
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.1285
• Weighted residual factors for significantly intense reflections: 0.1132
• Goodness-of-fit parameter for all reflections: 1.01
• Goodness-of-fit parameter for significantly intense reflections: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No