Information card for entry 4105772

Structure parameters

• Common name: CDS021
• Chemical name: CDS021
• Formula: C36 H65 Co2 F12 N13 O14 S4
• Calculated formula: C36 H65 Co2 F12 N13 O14 S4
• SMILES: [Co]1234(OC(C)(C)C(=[N]1CC[N]2(CC[NH2]3)CC[NH2]4)C)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC
• Title of publication: Nitrile Hydration by Thiolate- and Alkoxide-Ligated Co-NHase Analogues. Isolation of Co(III)-Amidate and Co(III)-Iminol Intermediates
• Authors of publication: Rodney D. Swartz; Michael K. Coggins; Werner Kaminsky; Julie A. Kovacs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3954 - 3963
• a: 8.4743 ± 0.0002 Å
• b: 9.9717 ± 0.0003 Å
• c: 19.2114 ± 0.0006 Å
• α: 92.846 ± 0.002°
• β: 94.772 ± 0.002°
• γ: 114.413 ± 0.0012°
• Cell volume: 1466.82 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No