Information card for entry 4317467

Structure parameters

• Common name: Co(dmgH)2(py)(CCl=CH2)
• Formula: C15.33 H21.67 Cl1.67 Co N5 O4
• Calculated formula: C15.3333 H21.6667 Cl1.66667 Co N5 O4
• SMILES: C1(C(C)=[N](O)[Co]2(C(=C)Cl)(N=1=O)(N(=C(C(C)=[N]2O)C)=O)[n]1ccccc1)C.C(Cl)Cl
• Title of publication: Synthesis and Characterization of Chlorinated Alkenylcobaloximes To Probe the Mechanism of Vitamin B12-Catalyzed Dechlorination of Priority Pollutants
• Authors of publication: Kevin M. McCauley; Scott R. Wilson; Wilfred A. van der Donk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 393 - 404
• a: 8.8489 ± 0.0008 Å
• b: 39.436 ± 0.004 Å
• c: 16.9814 ± 0.0016 Å
• α: 90°
• β: 101.61 ± 0.001°
• γ: 90°
• Cell volume: 5804.7 ± 1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.1786
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No