Information card for entry 4072558

Structure parameters

• Formula: C22 H41 B Co S3
• Calculated formula: C22 H41 B Co S3
• SMILES: [Co]12([S](C(C)(C)C)C[B](C[S]1C(C)(C)C)(C[S]2C(C)(C)C)c1ccccc1)C
• 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: 9.7856 ± 0.0002 Å
• b: 21.6045 ± 0.0004 Å
• c: 12.6512 ± 0.0002 Å
• α: 90°
• β: 99.1316 ± 0.0005°
• γ: 90°
• Cell volume: 2640.73 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.757
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No