Information card for entry 7132914

Structure parameters

• Formula: C21 H28 Cl2 Co N3
• Calculated formula: C21 H28 Cl2 Co N3
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Co]12345(=C2N(c3c(cccc3)[NH2]1)C=CN2CC)Cl)C)C)C)C.[Cl-]
• Title of publication: Amine-functionalized bifunctional Co^III-NHC complexes: highly effective phosphine-free catalysts for the α-alkylation of nitriles.
• Authors of publication: Boity, Biswaranjan; Sidiqque, Misba; Rit, Arnab
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 23
• Pages of publication: 3142 - 3145
• a: 10.4791 ± 0.0003 Å
• b: 15.9525 ± 0.0004 Å
• c: 12.9626 ± 0.0003 Å
• α: 90°
• β: 99.6049 ± 0.0014°
• γ: 90°
• Cell volume: 2136.55 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No