Information card for entry 4130485

Structure parameters

• Common name: Co(14TMC)(NO3)(BPh4)
• Formula: C38 H52 B Co N5 O3
• Calculated formula: C38 H52 B Co N5 O3
• SMILES: [Co]1234([N]5(C)CC[N]2(CCC[N]1(CC[N]3(CCC5)C)C)C)ON(=[O]4)=O.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Factors That Control the Reactivity of Cobalt(III)-Nitrosyl Complexes in Nitric Oxide Transfer and Dioxygenation Reactions: A Combined Experimental and Theoretical Investigation.
• Authors of publication: Kumar, Pankaj; Lee, Yong-Min; Hu, Lianrui; Chen, Jianwei; Park, Young Jun; Yao, Jiannian; Chen, Hui; Karlin, Kenneth D.; Nam, Wonwoo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 24
• Pages of publication: 7753 - 7762
• a: 14.9929 ± 0.0003 Å
• b: 9.6072 ± 0.0002 Å
• c: 24.7958 ± 0.0005 Å
• α: 90°
• β: 98.369 ± 0.001°
• γ: 90°
• Cell volume: 3533.55 ± 0.12 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No