Information card for entry 7118319

Structure parameters

• Formula: C33 H45 Br Co N3 P
• Calculated formula: C33 H45 Br Co N3 P
• SMILES: C12=[Co]3(N4C(=CC=CC4=C[P]3(C3CCCCC3)C3CCCCC3)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: 12.8384 ± 0.0008 Å
• b: 17.0917 ± 0.0012 Å
• c: 16.7231 ± 0.0008 Å
• α: 90°
• β: 116.587 ± 0.004°
• γ: 90°
• Cell volume: 3281.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1037
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No