Information card for entry 7118318

Structure parameters

• Formula: C37 H53 Br3 Co2 N3 O P
• Calculated formula: C37 H53 Br3 Co2 N3 O P
• SMILES: C12=[Co]34([n]5c(cccc5[C@@H]([P]3(C3CCCCC3)C3CCCCC3)[Co@]([O]3CCCC3)([Br]4)Br)N2C=CN1c1c(cccc1C(C)C)C(C)C)Br.C12=[Co]34([n]5c(cccc5[C@H]([P]3(C3CCCCC3)C3CCCCC3)[Co@@]([O]3CCCC3)([Br]4)Br)N2C=CN1c1c(cccc1C(C)C)C(C)C)Br
• Title of publication: Cobalt PNC(NHC) 'pincers': ligand dearomatisation, formation of dinuclear and N2 complexes and promotion of C-H activation.
• Authors of publication: Simler, Thomas; Braunstein, Pierre; Danopoulos, Andreas A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 13
• Pages of publication: 2717 - 2720
• a: 14.965 ± 0.005 Å
• b: 24.298 ± 0.008 Å
• c: 15.796 ± 0.005 Å
• α: 90°
• β: 110.07 ± 0.005°
• γ: 90°
• Cell volume: 5395 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.235
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2019
• Weighted residual factors for all reflections included in the refinement: 0.2428
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No