Information card for entry 7030767

Structure parameters

• Formula: C21 H31 Cl2 Co N5 O9
• Calculated formula: C21 H31 Cl2 Co N5 O9
• SMILES: [Co]1234([OH2])[n]5c(C=[N]1CCC[N]2(C)CCC[N]3=Cc1[n]4c(ccc1)C)cccc5C.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: 8.3498 ± 0.0001 Å
• b: 20.2191 ± 0.0003 Å
• c: 15.6642 ± 0.0003 Å
• α: 90°
• β: 99.775 ± 0.001°
• γ: 90°
• Cell volume: 2606.12 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No