Information card for entry 7715214

Structure parameters

• Formula: C21 H33 B Br N7 Ni
• Calculated formula: C21 H33 B Br N7 Ni
• SMILES: Br[Ni]([N]#C[BH](C#N)C#N)(=C1N(C=CN1C(C)C)C(C)C)=C1N(C=CN1C(C)C)C(C)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: 25.4701 ± 0.0009 Å
• b: 8.9526 ± 0.0003 Å
• c: 23.2828 ± 0.0007 Å
• α: 90°
• β: 96.051 ± 0.003°
• γ: 90°
• Cell volume: 5279.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No