Information card for entry 1543709

Structure parameters

• Chemical name: [P2(IPr)2Br]2[SnBr6]*THF
• Formula: C112 H152 Br8 N8 O P4 Sn
• Calculated formula: C112 H152 Br8 N8 O P4 Sn
• SMILES: P(P=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Br)c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.P(P=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Br)c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[Sn](Br)(Br)([Br-])(Br)([Br-])Br.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: 21.5603 ± 0.0002 Å
• b: 26.1169 ± 0.0002 Å
• c: 22.7679 ± 0.0002 Å
• α: 90°
• β: 111.375 ± 0.001°
• γ: 90°
• Cell volume: 11938.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No