Information card for entry 4105770

Structure parameters

• Common name: CDS002
• Chemical name: CDS002
• Formula: C13 H29 Co F6 N5 O P S
• Calculated formula: C13 H29 Co F6 N5 O P S
• 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: 7.576 ± 0.0006 Å
• b: 14.5673 ± 0.0013 Å
• c: 18.378 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2028.2 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No