Information card for entry 4072562

Structure parameters

• Formula: C25 H43 B Co O2 S3
• Calculated formula: C25 H43 B Co O2 S3
• SMILES: [Co]12([S](C[B](C[S]1C(C)(C)C)(C[S]2C(C)(C)C)c1ccccc1)C(C)(C)C)(C(=O)CC)C#[O]
• Title of publication: High-Spin Organocobalt(II) Complexes in a Thioether Coordination Environment
• Authors of publication: DuPont, Julie A.; Coxey, Michael B.; Schebler, Peter J.; Incarvito, Christopher D.; Dougherty, William G.; Yap, Glenn P. A.; Rheingold, Arnold L.; Riordan, Charles G.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 971
• a: 10.4639 ± 0.001 Å
• b: 11.1076 ± 0.0011 Å
• c: 12.5785 ± 0.0012 Å
• α: 79.721 ± 0.002°
• β: 80.553 ± 0.002°
• γ: 82.265 ± 0.002°
• Cell volume: 1410.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No