Information card for entry 4123531

Structure parameters

• Common name: (12-TMC) cobalt(II) nitrite
• Formula: C36 H48 B Co N5 O2
• Calculated formula: C36 H48 B Co N5 O2
• SMILES: [Co]1234([N]5(CC[N]3(C)CC[N]2(C)CC[N]1(CC5)C)C)ON=[O]4.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Reactions of Co(III)-Nitrosyl Complexes with Superoxide and Their Mechanistic Insights.
• Authors of publication: Kumar, Pankaj; Lee, Yong-Min; Park, Young Jun; Siegler, Maxime A.; Karlin, Kenneth D.; Nam, Wonwoo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 13
• Pages of publication: 4284 - 4287
• a: 21.1749 ± 0.0004 Å
• b: 10.2395 ± 0.0002 Å
• c: 31.0614 ± 0.0006 Å
• α: 90°
• β: 92.662 ± 0.001°
• γ: 90°
• Cell volume: 6727.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No