Information card for entry 1557257

Structure parameters

• Formula: C54 H99 Br3 O3 P3 Pr
• Calculated formula: C54 H99 Br3 O3 P3 Pr
• SMILES: [Pr](Br)(Br)(Br)([O]=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)([O]=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)[O]=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1
• Title of publication: Probing a variation of the inverse-trans-influence in americium and lanthanide tribromide tris(tricyclohexylphosphine oxide) complexes
• Authors of publication: Windorff, Cory J.; Celis-Barros, Cristian; Sperling, Joseph M.; McKinnon, Noah C.; Albrecht-Schmitt, Thomas E.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2770 - 2782
• a: 28.7155 ± 0.0012 Å
• b: 11.4126 ± 0.0004 Å
• c: 18.1299 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5941.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No