Information card for entry 4105768

Structure parameters

• Common name: CoIIITren
• Chemical name: CoIIITren
• Formula: C13 H28 Co F12 N5 P2 S
• Calculated formula: C13 H28 Co F12 N5 P2 S
• SMILES: [Co]1234(SC(C)(C)C(=[N]1CC[N]2(CC[NH2]3)CC[NH2]4)C)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 8.074 ± 0.0003 Å
• b: 16.133 ± 0.0007 Å
• c: 18.627 ± 0.0008 Å
• α: 90°
• β: 100.591 ± 0.0019°
• γ: 90°
• Cell volume: 2384.98 ± 0.17 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: 0.1544
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No