Information card for entry 7014091

Structure parameters

• Formula: C23.5 H40 B Cl Co N6 S3
• Calculated formula: C21 H34 B Cl Co N6 S3
• SMILES: [Co]12([S]=c3n([BH](n4ccn(c4=[S]1)C(C)(C)C)n1ccn(c1=[S]2)C(C)(C)C)ccn3C(C)(C)C)Cl
• 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: 35.234 ± 0.002 Å
• b: 35.516 ± 0.002 Å
• c: 9.4836 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11867.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No