Information card for entry 7014097

Structure parameters

• Formula: C65 H71 B2 Co N7 P S3
• Calculated formula: C65 H71 B2 Co N7 P S3
• SMILES: [Co]123([S]=C4N([B]3(N3C(=[S]1)N(C=C3)C(C)(C)C)N1C(=[S]2)N(C=C1)C(C)(C)C)C=CN4C(C)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CC#N
• 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: 10.7637 ± 0.0018 Å
• b: 17.534 ± 0.003 Å
• c: 18.649 ± 0.003 Å
• α: 62.397 ± 0.003°
• β: 82.26 ± 0.003°
• γ: 83.717 ± 0.003°
• Cell volume: 3086.2 ± 0.9 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No