Information card for entry 1549887

Structure parameters

• Formula: C75 H58 B Br Co F24 P4
• Calculated formula: C75 H58 B Br Co F24 P4
• SMILES: Br[Co]12([P](c3ccccc3)(c3c(C1([P+](C)(C)C)c1ccccc1[P]2(c1ccccc1)c1ccccc1)cccc3)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
• 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: 13.2806 ± 0.0016 Å
• b: 27.575 ± 0.003 Å
• c: 20.326 ± 0.002 Å
• α: 90°
• β: 99.632 ± 0.005°
• γ: 90°
• Cell volume: 7338.7 ± 1.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections: 0.1324
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0304
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No