Information card for entry 4344957

Structure parameters

• Formula: C6 H24 K8 O34 Pu2
• Calculated formula: C6 H16 K8 O34 Pu2
• SMILES: C1(O[Pu]23456(OC(O2)=O)(O1)(OC(=O)O4)[O]1[O]3[Pu]23471(OC(=O)O2)(OC(O3)=O)(OC(O7)=O)[O]5[O]64)=O.[K+].[K+].[K+].O.O.O.O.O.O.[K+].[K+].[K+].[K+].[K+].O.O.O.O.O.O
• Title of publication: Structure and Bonding Investigation of Plutonium Peroxocarbonate Complexes Using Cerium Surrogates and Electronic Structure Modeling.
• Authors of publication: Sweet, Lucas E.; Corbey, Jordan F.; Gendron, Frédéric; Autschbach, Jochen; McNamara, Bruce K.; Ziegelgruber, Kate L.; Arrigo, Leah M.; Peper, Shane M.; Schwantes, Jon M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 791 - 801
• a: 8.8616 ± 0.0016 Å
• b: 10.33 ± 0.0019 Å
• c: 10.939 ± 0.002 Å
• α: 66.787 ± 0.003°
• β: 68.391 ± 0.003°
• γ: 74.259 ± 0.003°
• Cell volume: 846.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No