Information card for entry 7102909

Structure parameters

• Formula: C27 H39 B Br Cl N6 Ni S3
• Calculated formula: C26.94 H38.94 B Br Cl N6 Ni S3
• Title of publication: Reactivity of the Ni‒>B dative sigma-bond in the nickel boratrane compounds [kappa4-B(mimBut)3]NiX (X=Cl, OAc, NCS, N3): synthesis of a series of B-functionalized tris(2-mercapto-1-tert-butylimidazolyl)borato complexes, [YTmBut)]NiZ.
• Authors of publication: Pang, Keliang; Tanski, Joseph M; Parkin, Gerard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 8
• Pages of publication: 1008 - 1010
• a: 11.5255 ± 0.0003 Å
• b: 11.5255 ± 0.0003 Å
• c: 15.193 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1747.81 ± 0.13 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 8
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No