Information card for entry 1549894

Structure parameters

• Formula: C75 H58 B Co F24 O P4
• Calculated formula: C75 H58 B Co F24 O P4
• SMILES: [Co]123([P](c4c([C]3(=[O]2)c2ccccc2[P]1(c1ccccc1)c1ccccc1)cccc4)(c1ccccc1)c1ccccc1)([P](C)(C)C)[P](C)(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(c1)C(F)(F)F
• Title of publication: Synthesis and reactivity of a PC_carbeneP cobalt(i) complex: the missing link in the cobalt PXP pincer series (X = B, C, N).
• Authors of publication: Sung, Simon; Wang, Qingyang; Krämer, Tobias; Young, Rowan D.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 43
• Pages of publication: 8234 - 8241
• a: 13.183 ± 0.003 Å
• b: 16.54 ± 0.003 Å
• c: 16.808 ± 0.003 Å
• α: 82.81 ± 0.006°
• β: 83.316 ± 0.007°
• γ: 84.81 ± 0.007°
• Cell volume: 3600.7 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections: 0.2229
• Weighted residual factors for significantly intense reflections: 0.1848
• Weighted residual factors for all reflections included in the refinement: 0.2222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No