Information card for entry 1543710

Structure parameters

• Chemical name: [P2(IPr)2][BArF]
• Formula: C86 H84 B F24 N4 P2
• Calculated formula: C86 H84 B F24 N4 P2
• SMILES: P(P=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)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: N-heterocyclic carbene induced reductive coupling of phosphorus tribromide. Isolation of a bromine bridged P‒P bond and its subsequent reactivity.
• Authors of publication: Waters, Jordan; Everitt, Thomas; Myers, William; Goicoechea, Jose M.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• a: 12.6812 ± 0.0002 Å
• b: 17.073 ± 0.0003 Å
• c: 20.7995 ± 0.0004 Å
• α: 81.712 ± 0.002°
• β: 74.258 ± 0.002°
• γ: 86.832 ± 0.002°
• Cell volume: 4288.43 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0571
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No