Information card for entry 1543704

Structure parameters

• Chemical name: (IPr)PBr3
• Formula: C27 H36 Br3 N2 P
• Calculated formula: C27 H36 Br3 N2 P
• SMILES: P(Br)(Br)(Br)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 10.283 ± 0.0001 Å
• b: 18.3022 ± 0.0001 Å
• c: 15.6495 ± 0.0001 Å
• α: 90°
• β: 108.079 ± 0.001°
• γ: 90°
• Cell volume: 2799.85 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0242
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No