Information card for entry 7120634

Structure parameters

• Formula: C10 H24 Br2 Cl5 N2 O7 Pu
• Calculated formula: C10 H24 Br2 Cl5 N2 O7 Pu
• SMILES: [Pu](Cl)(Cl)(Cl)([OH2])([OH2])([OH2])([OH2])[OH2].Brc1cc[nH+]cc1.Brc1cc[nH+]cc1.[Cl-].[Cl-].O.O
• Title of publication: A new Pu(III) coordination geometry in (C5H5NBr)2[PuCl3(H2O)5] · 2Cl · 2H2O as obtained via supramolecular assembly in aqueous, high chloride media
• Authors of publication: Surbella III, Robert Gian; Ducati, Lucas C.; Pellegrini, Kristi Lynn; McNamara, Bruce Kevin; Autschbach, Jochen; Schwantes, Jon Michael; Cahill, Chris
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.4714 ± 0.0012 Å
• b: 12.6613 ± 0.0016 Å
• c: 13.5401 ± 0.0019 Å
• α: 68.172 ± 0.004°
• β: 75.764 ± 0.004°
• γ: 71.127 ± 0.004°
• Cell volume: 1262.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No