Information card for entry 7014096

Structure parameters

• Formula: C39 H51 B Co F9 N6.5 P2.5 S3
• Calculated formula: C39 H49 B Co N6 P S3
• SMILES: [BH]12N3C=CN(C3=[S][Co]([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S]=C3N(C=CN13)C(C)(C)C)[S]=C1N(C=CN21)C(C)(C)C)C(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: 11.46 ± 0.002 Å
• b: 11.46 ± 0.002 Å
• c: 44.773 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5092.3 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2691
• Weighted residual factors for all reflections included in the refinement: 0.2735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No