Information card for entry 1549891

Structure parameters

• Formula: C86 H70 B Co F24 P3
• Calculated formula: C86 H70 B Co F24 P3
• SMILES: [Co]1234([P](c5ccccc5)(c5c(C1([CH]2=[CH]3c1ccccc1)c1c([P]4(c2ccccc2)c2ccccc2)cccc1)cccc5)c1ccccc1)[P](C)(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.CCCCCC
• 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: 15.392 ± 0.004 Å
• b: 16.404 ± 0.004 Å
• c: 17.511 ± 0.004 Å
• α: 72.538 ± 0.008°
• β: 72.836 ± 0.008°
• γ: 86.072 ± 0.009°
• Cell volume: 4028.8 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections: 0.1703
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9484
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No