Information card for entry 1543705

Structure parameters

• Chemical name: [{(IPr)PBr}2Br]Br*3THF
• Formula: C66 H96 Br4 N4 O3 P2
• Calculated formula: C66 H96 Br4 N4 O3 P2
• SMILES: BrP(Br)(P(Br)c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C.[Br-].O1CCCC1.O1CCCC1.O1CCCC1
• 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: 12.7442 ± 0.0006 Å
• b: 15.5789 ± 0.0007 Å
• c: 18.8569 ± 0.0006 Å
• α: 76.13 ± 0.003°
• β: 81.932 ± 0.003°
• γ: 68.427 ± 0.004°
• Cell volume: 3374.4 ± 0.3 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: 0.0469
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No