Information card for entry 4102268

Structure parameters

• Formula: C22 H34 B Co N7 O
• Calculated formula: C22 H34 B Co N7 O
• SMILES: [Co]12(N=C=O)[n]3n([BH](n4[n]1c(cc4)C(C)(C)C)n1[n]2c(cc1)C(C)(C)C)ccc3C(C)(C)C
• Title of publication: Cobalt(II) "Scorpionate" Complexes as Models for Cobalt-Substituted Zinc Enzymes: Electronic Structure Investigation by High-Frequency and -Field Electron Paramagnetic Resonance Spectroscopy
• Authors of publication: J. Krzystek; Dale C. Swenson; S. A. Zvyagin; Dmitry Smirnov; Andrew Ozarowski; Joshua Telser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5241 - 5253
• a: 10.0557 ± 0.001 Å
• b: 16.0979 ± 0.0016 Å
• c: 15.8729 ± 0.0016 Å
• α: 90°
• β: 91.405 ± 0.005°
• γ: 90°
• Cell volume: 2568.7 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No