Information card for entry 7102911

Structure parameters

• Formula: C21 H33 B Cl I N6 Ni S3
• Calculated formula: C21 H33 B Cl I N6 Ni S3
• SMILES: [Ni]12(I)[S]=c3n([B](Cl)(n4c(=[S]1)n(cc4)C(C)(C)C)n1c(=[S]2)n(cc1)C(C)(C)C)ccn3C(C)(C)C
• 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: 14.1652 ± 0.0013 Å
• b: 20.5848 ± 0.0019 Å
• c: 20.5389 ± 0.0019 Å
• α: 90°
• β: 92.282 ± 0.002°
• γ: 90°
• Cell volume: 5984.1 ± 1 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1953
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No