Information card for entry 1549890

Structure parameters

• Formula: C79 H54 B Co F24 O P3
• Calculated formula: C79 H54 B Co F24 O P3
• SMILES: [Co]1234([P](c5c(C3([C]4(=[O]2)c2ccccc2)c2ccccc2[P]1(c1ccccc1)c1ccccc1)cccc5)(c1ccccc1)c1ccccc1)[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(cc(c1)C(F)(F)F)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: 14.313 ± 0.001 Å
• b: 28.967 ± 0.002 Å
• c: 18.3198 ± 0.0012 Å
• α: 90°
• β: 104.992 ± 0.005°
• γ: 90°
• Cell volume: 7336.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1972
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.2557
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No