Information card for entry 7715215

Structure parameters

• Formula: C48 H58 B Br N6 Ni O
• Calculated formula: C48 H58 B Br N6 Ni O
• SMILES: O1CCCC1.Br[Ni]([N]#C[BH2]C#N)(=C1N(C=CN1c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C)=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(C)cc(cc1C)C
• Title of publication: NHC-ligated nickel(II) cyanoborate complexes and salts.
• Authors of publication: Luff, Martin S.; Walther, Luis; Finze, Maik; Radius, Udo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 5391 - 5400
• a: 10.7733 ± 0.0002 Å
• b: 12.1983 ± 0.0002 Å
• c: 34.4222 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4523.63 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No