Information card for entry 7014095

Structure parameters

• Formula: C42 H68 B2 Br Co2 F6 N12 P S6
• Calculated formula: C42 H68 B2 Br Co2 F6 N12 P S6
• SMILES: [BH]1(n2c(=[S][Co](Br)([S]([Co]345)=c6n1ccn6C(C)(C)C)[S]=c1n([BH](n6c(=[S]4)n(cc6)C(C)(C)C)n4c(=[S]5)n(cc4)C(C)(C)C)ccn1C(C)(C)C)n(cc2)C(C)(C)C)n1c(=[S]3)n(cc1)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 34.694 ± 0.002 Å
• b: 40.456 ± 0.002 Å
• c: 19.3445 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 27152 ± 3 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 9
• 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: 0.0983
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No