Information card for entry 7038040

Structure parameters

• Formula: C56 H48 Co N6 P
• Calculated formula: C56 H48 Co N6 P
• SMILES: [Co]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([N]#N)=C3N(c4c(C)cc(cc4C)C)c4c(N3c3c1c(N1c5c(N(C=21)c1c(C)cc(cc1C)C)cccc5)ccc3)cccc4
• Title of publication: Monoanionic bis(carbene) pincer complexes featuring cobalt(I-III) oxidation states.
• Authors of publication: Ibrahim, Abdulrahman D.; Tokmic, Kenan; Brennan, Marshall R.; Kim, Dongyoung; Matson, Ellen M.; Nilges, Mark J.; Bertke, Jeffery A.; Fout, Alison R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9805 - 9811
• a: 12.3483 ± 0.0006 Å
• b: 13.3152 ± 0.0007 Å
• c: 16.1489 ± 0.0009 Å
• α: 107.661 ± 0.003°
• β: 90.213 ± 0.002°
• γ: 115.791 ± 0.002°
• Cell volume: 2249.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No