Information card for entry 4102271

Structure parameters

• Formula: C25 H40 B Co N7 S
• Calculated formula: C25 H40 B Co N7 S
• SMILES: [Co]12([n]3n([BH](n4[n]1c(cc4C)C(C)(C)C)n1[n]2c(cc1C)C(C)(C)C)c(cc3C(C)(C)C)C)N=C=S
• 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: 9.6545 ± 0.0011 Å
• b: 17.4408 ± 0.0018 Å
• c: 17.9183 ± 0.0018 Å
• α: 90°
• β: 98.059 ± 0.005°
• γ: 90°
• Cell volume: 2987.3 ± 0.5 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: 0.0918
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No