Information card for entry 7715222

Structure parameters

• Formula: C33 H50 B2 N12 Ni
• Calculated formula: C33 H50 B2 N12 Ni
• SMILES: [Ni]([N]#C[BH](C#N)C#N)(=C1N(C(C)C)C=CN1C(C)C)(=C1N(C=CN1C(C)C)C(C)C)=C1N(C(C)C)C=CN1C(C)C.[BH](C#N)(C#N)C#N
• 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: 10.6401 ± 0.0001 Å
• b: 20.8184 ± 0.0001 Å
• c: 17.6129 ± 0.0001 Å
• α: 90°
• β: 100.694 ± 0.001°
• γ: 90°
• Cell volume: 3833.67 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No