Information card for entry 7030765

Structure parameters

• Formula: C21 H30 Cl2 Co N6 O9
• Calculated formula: C21 H30 Cl2 Co N6 O9
• SMILES: [Co]1234([NH](CC[NH]3CC[N]4=Cc3[n]2c(C)ccc3)[C@H](c2[n]1c(ccc2)C)OC)[N]#CC.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: 9.324 ± 0.004 Å
• b: 7.978 ± 0.002 Å
• c: 18.741 ± 0.008 Å
• α: 90°
• β: 93.935 ± 0.002°
• γ: 90°
• Cell volume: 1390.8 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.2657
• Weighted residual factors for all reflections included in the refinement: 0.2755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No