Information card for entry 1549897

Structure parameters

• Formula: C83 H64 B Co F24 P4
• Calculated formula: C83 H64 B Co F24 P4
• SMILES: [Co]123([P](c4c([C]51=[C]2(C3[P+](c1ccccc1)(c1ccccc1)c1c5cccc1)c1ccccc1)cccc4)(c1ccccc1)c1ccccc1)([P](C)(C)C)[P](C)(C)C.FC(F)(F)c1cc(C(F)(F)F)cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)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: 16.2021 ± 0.0005 Å
• b: 25.658 ± 0.0009 Å
• c: 18.5436 ± 0.0006 Å
• α: 90°
• β: 90.185 ± 0.002°
• γ: 90°
• Cell volume: 7708.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.2019
• Residual factor for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections: 0.3487
• Weighted residual factors for significantly intense reflections: 0.2676
• Weighted residual factors for all reflections included in the refinement: 0.3482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9381
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No