Information card for entry 7030766

Structure parameters

• Formula: C20 H29 Cl2 Co N5 O9
• Calculated formula: C20 H29 Cl2 Co N5 O9
• SMILES: [Co]1234([OH2])[n]5c(C)cccc5C=[N]2CCC[NH]4CCC[N]1=Cc1[n]3c(C)ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Exclusive selectivity of multidentate ligands independent on the oxidation state of cobalt: influence of steric hindrance on dioxygen binding and phenoxazinone synthase activity.
• Authors of publication: Panja, Anangamohan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 21
• Pages of publication: 7760 - 7770
• a: 18.261 ± 0.001 Å
• b: 8.2488 ± 0.0005 Å
• c: 19.086 ± 0.001 Å
• α: 90°
• β: 117.836 ± 0.003°
• γ: 90°
• Cell volume: 2542.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.2549
• Weighted residual factors for all reflections included in the refinement: 0.284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No