Information card for entry 7102910

Structure parameters

• Formula: C27 H39 B Cl F N6 Ni S3
• Calculated formula: C27 H39 B Cl F N6 Ni S3
• SMILES: [B]12(F)N3C(=[S][Ni](Cl)([S]=C4N1C=CN4C(C)(C)C)[S]=C1N2C=CN1C(C)(C)C)N(C=C3)C(C)(C)C.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: 11.397 ± 0.0003 Å
• b: 11.397 ± 0.0003 Å
• c: 14.7256 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1656.47 ± 0.11 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0367
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No