Information card for entry 4102267

Structure parameters

• Formula: C34 H40 B Co N7 S4
• Calculated formula: C34 H40 B Co N7 S4
• 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: 9.8456 ± 0.001 Å
• b: 27.114 ± 0.003 Å
• c: 14.127 ± 0.0014 Å
• α: 90°
• β: 92.325 ± 0.005°
• γ: 90°
• Cell volume: 3768.1 ± 0.7 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No