Information card for entry 1547256

Structure parameters

• Formula: C16 H19 Co O4
• Calculated formula: C16 H19 Co O4
• SMILES: [Co]1234567([CH]8[C@@]9(OC(O[C@@H]9[CH]3=[CH]2[CH]1=8)(C)C)C(=O)OC)[cH]1[cH]4[cH]5[cH]6[cH]71
• Title of publication: A Cobalt Complex of a Microbial Arene Oxidation Product
• Authors of publication: Van der Waals, Dominic; Pugh, Thomas; Ali Kahn, Monica; Stewart, Alan J. W.; Johnson, Andrew L.; Lewis, Simon E.
• Journal of publication: Chemistry Central Journal
• Year of publication: 2011
• Journal volume: 5
• Pages of publication: 80
• a: 7.305 ± 0.0001 Å
• b: 8.665 ± 0.0001 Å
• c: 23.568 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1491.8 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No