Information card for entry 7102914

Structure parameters

• Formula: C27 H39 B Cl2 N6 Ni S3
• Calculated formula: C27 H39 B Cl2 N6 Ni S3
• SMILES: [B]12(N3C(=[S][Ni]([S]=C4N1C=CN4C(C)(C)C)([S]=C1N2C=CN1C(C)(C)C)Cl)N(C=C3)C(C)(C)C)Cl.c1ccccc1
• 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: 11.4569 ± 0.0003 Å
• b: 11.4569 ± 0.0003 Å
• c: 14.8181 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1684.45 ± 0.11 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 7
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No