Information card for entry 4105771

Structure parameters

• Common name: CDS023
• Chemical name: CDS023
• Formula: C15 H30 Co F6 N5 O8 S2
• Calculated formula: C15 H30 Co F6 N5 O8 S2
• 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: 8.579 ± 0.0008 Å
• b: 8.356 ± 0.002 Å
• c: 34.839 ± 0.008 Å
• α: 90°
• β: 90.581 ± 0.01°
• γ: 90°
• Cell volume: 2497.3 ± 0.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.0746
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No