Information card for entry 4102273

Structure parameters

• Formula: C27.5 H44 B Co N9
• Calculated formula: C27.5 H44 B Co N9
• 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: 10.5385 ± 0.0012 Å
• b: 19.126 ± 0.002 Å
• c: 15.7062 ± 0.0017 Å
• α: 90°
• β: 90.437 ± 0.005°
• γ: 90°
• Cell volume: 3165.6 ± 0.6 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• 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: 0.0701
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No