Information card for entry 7118321

Structure parameters

• Formula: C33 H45 Co N5 P
• Calculated formula: C33 H45 Co N5 P
• SMILES: C12=[Co]3(N4C(=CC=CC4=C[P]3(C3CCCCC3)C3CCCCC3)N2C=CN1c1c(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: 25.681 ± 0.009 Å
• b: 15.695 ± 0.005 Å
• c: 18.634 ± 0.007 Å
• α: 90°
• β: 113.151 ± 0.008°
• γ: 90°
• Cell volume: 6906 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No