Information card for entry 7014094

Structure parameters

• Formula: C48 H74 B2 Co N12 S6
• Calculated formula: C42 H68 B2 Co N12 S6
• SMILES: [BH]1(N2C(N(C=C2)C(C)(C)C)=[S][Co]2([S]=C3N(C=CN3C(C)(C)C)[BH](N3C(N(C=C3)C(C)(C)C)=[S]2)N2C(=S)N(C=C2)C(C)(C)C)[S]=C2N1C=CN2C(C)(C)C)N1C(=S)N(C=C1)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: 19.4434 ± 0.0012 Å
• b: 19.4434 ± 0.0012 Å
• c: 29.922 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11311.9 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No