Information card for entry 7118320

Structure parameters

• Formula: C66 H90 Co2 N8 P2
• Calculated formula: C66 H90 Co2 N8 P2
• SMILES: C12=[Co]3(N4C(=CC=CC4=C[P]3(C3CCCCC3)C3CCCCC3)N2C(=CN1c1c(cccc1C(C)C)C(C)C)[Co]12=C3N(C=CN3c3cccc(C[P]2(C2CCCCC2)C2CCCCC2)[n]13)c1c(cccc1C(C)C)C(C)C)[N]#N
• 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: 14.852 ± 0.0012 Å
• b: 16.6741 ± 0.0013 Å
• c: 18.3766 ± 0.0015 Å
• α: 66.34 ± 0.002°
• β: 84.429 ± 0.002°
• γ: 66.37 ± 0.002°
• Cell volume: 3807.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.167
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No