Information card for entry 7014093

Structure parameters

• Formula: C21 H34 B Co I N6 S3
• Calculated formula: C21 H34 B Co I N6 S3
• SMILES: [Co]12(I)[S]=c3n([BH](n4c(=[S]1)n(cc4)C(C)(C)C)n1c(=[S]2)n(cc1)C(C)(C)C)ccn3C(C)(C)C
• Title of publication: Cobalt tris(mercaptoimidazolyl)borate complexes: synthetic studies and the structure of the first cobaltaboratrane.
• Authors of publication: Mihalcik, David J.; White, Jennifer L.; Tanski, Joseph M.; Zakharov, Lev N.; Yap, Glenn P. A.; Incarvito, Christopher D.; Rheingold, Arnold L.; Rabinovich, Daniel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 10
• Pages of publication: 1626 - 1634
• a: 10.4384 ± 0.0012 Å
• b: 16.788 ± 0.002 Å
• c: 16.2395 ± 0.0019 Å
• α: 90°
• β: 90.499 ± 0.002°
• γ: 90°
• Cell volume: 2845.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0835
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No