Information card for entry 2020629

Structure parameters

• Chemical name: Tris(3,4,5-tribromopyrazol-1-yl)phosphine oxide
• Formula: C9 Br9 N6 O P
• Calculated formula: C9 Br9 N6 O P
• SMILES: Brc1nn(P(=O)(n2nc(Br)c(Br)c2Br)n2nc(Br)c(Br)c2Br)c(Br)c1Br
• Title of publication: A new synthetic route to the electron-deficient ligand tris(3,4,5-tribromopyrazol-1-yl)phosphine oxide
• Authors of publication: Nicolas, Emmanuel; Cheisson, Thibault; de Jong, G. Bas; Tazelaar, Cornelis G. J.; Slootweg, J. Chris
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 846 - 849
• a: 17.0187 ± 0.0005 Å
• b: 9.7329 ± 0.0002 Å
• c: 25.7877 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4271.5 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes