Information card for entry 7102915

Structure parameters

• Formula: C25 H39 B N11 Ni S3
• Calculated formula: C25 H39 B N11 Ni S3
• SMILES: [Ni]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)N=N#N.N#CC.N#CC
• 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: 14.0807 ± 0.0017 Å
• b: 15.395 ± 0.002 Å
• c: 16.195 ± 0.002 Å
• α: 90°
• β: 108.294 ± 0.003°
• γ: 90°
• Cell volume: 3333.3 ± 0.7 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No